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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/KAMV-70897d07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/KAMV-70897d07/inputs/seq.fa: 1 curr_seq: _AGGCACAGGAACCCAGGAUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGCACAGGAACCCAGGAUGG 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -79.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123121 (E_RNA) where: Base-Base interactions energy: -0.941 where: short stacking energy: -0.941 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -135.070950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.070950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.070950 (E_RNA) where: Base-Base interactions energy: -62.897 where: short stacking energy: -51.513 Base-Backbone interact. energy: -0.114 local terms energy: -72.059814 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -128.547147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.547147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.547147 (E_RNA) where: Base-Base interactions energy: -69.841 where: short stacking energy: -39.746 Base-Backbone interact. energy: 0.989 local terms energy: -59.694933 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -134.626704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.626704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.626704 (E_RNA) where: Base-Base interactions energy: -78.471 where: short stacking energy: -45.611 Base-Backbone interact. energy: -0.031 local terms energy: -56.124955 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -113.547314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.547314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.547314 (E_RNA) where: Base-Base interactions energy: -54.465 where: short stacking energy: -36.261 Base-Backbone interact. energy: -0.016 local terms energy: -59.065997 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.409 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -106.894534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.894534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.894534 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -43.823 Base-Backbone interact. energy: 1.929 local terms energy: -63.243757 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -5.859 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: 2 Temperature: 1.150000 Total energy: -107.592322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.592322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.592322 (E_RNA) where: Base-Base interactions energy: -43.149 where: short stacking energy: -38.488 Base-Backbone interact. energy: -0.053 local terms energy: -64.390543 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -9.867 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -101.176633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.176633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.176633 (E_RNA) where: Base-Base interactions energy: -45.242 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.120 local terms energy: -55.814367 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -94.205951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.205951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.205951 (E_RNA) where: Base-Base interactions energy: -37.986 where: short stacking energy: -37.986 Base-Backbone interact. energy: -1.675 local terms energy: -54.545422 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -7.289 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -101.123427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.123427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.123427 (E_RNA) where: Base-Base interactions energy: -52.995 where: short stacking energy: -37.116 Base-Backbone interact. energy: -0.751 local terms energy: -47.377583 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -5.560 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -81.151262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.151262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.151262 (E_RNA) where: Base-Base interactions energy: -24.968 where: short stacking energy: -24.968 Base-Backbone interact. energy: -0.064 local terms energy: -56.119143 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -0.193 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -140.020515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.020515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.020515 (E_RNA) where: Base-Base interactions energy: -76.756 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.075 local terms energy: -63.188912 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -154.787876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.787876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.787876 (E_RNA) where: Base-Base interactions energy: -92.213 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.066 local terms energy: -62.508334 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -130.073585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.073585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.073585 (E_RNA) where: Base-Base interactions energy: -70.679 where: short stacking energy: -46.671 Base-Backbone interact. energy: -0.179 local terms energy: -59.215479 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -118.590996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.590996 (E_RNA) where: Base-Base interactions energy: -57.848 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.024 local terms energy: -60.718138 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -10.317 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -143.529231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.529231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.529231 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.512 local terms energy: -53.486820 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -9.450 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -110.618914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.618914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.618914 (E_RNA) where: Base-Base interactions energy: -51.829 where: short stacking energy: -38.170 Base-Backbone interact. energy: -0.090 local terms energy: -58.700075 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -104.725583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.725583 (E_RNA) where: Base-Base interactions energy: -55.471 where: short stacking energy: -33.354 Base-Backbone interact. energy: -0.086 local terms energy: -49.168573 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -94.379083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.379083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.379083 (E_RNA) where: Base-Base interactions energy: -51.820 where: short stacking energy: -34.120 Base-Backbone interact. energy: -0.183 local terms energy: -42.377036 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -99.778561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.778561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.778561 (E_RNA) where: Base-Base interactions energy: -47.327 where: short stacking energy: -29.927 Base-Backbone interact. energy: 0.623 local terms energy: -53.075213 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -10.681 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -79.653565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.653565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.653565 (E_RNA) where: Base-Base interactions energy: -44.492 where: short stacking energy: -24.877 Base-Backbone interact. energy: 1.068 local terms energy: -36.229340 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: 0.188 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: 1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -166.261661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.261661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.261661 (E_RNA) where: Base-Base interactions energy: -96.008 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.085 local terms energy: -70.168799 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -138.632704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.632704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.632704 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.026 local terms energy: -68.371630 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -168.312245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.312245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.312245 (E_RNA) where: Base-Base interactions energy: -101.711 where: short stacking energy: -61.005 Base-Backbone interact. energy: -0.098 local terms energy: -66.503313 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -4.535 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -146.872015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.872015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.872015 (E_RNA) where: Base-Base interactions energy: -81.973 where: short stacking energy: -46.382 Base-Backbone interact. energy: -0.496 local terms energy: -64.402810 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -97.827491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.827491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.827491 (E_RNA) where: Base-Base interactions energy: -46.648 where: short stacking energy: -31.810 Base-Backbone interact. energy: -0.293 local terms energy: -50.885906 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -8.021 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -123.458627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.458627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.458627 (E_RNA) where: Base-Base interactions energy: -68.228 where: short stacking energy: -30.146 Base-Backbone interact. energy: 0.993 local terms energy: -56.223529 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -5.007 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: 4 Temperature: 1.200000 Total energy: -119.109539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.109539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.109539 (E_RNA) where: Base-Base interactions energy: -72.779 where: short stacking energy: -44.496 Base-Backbone interact. energy: -0.177 local terms energy: -46.153214 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -98.210971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.210971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.210971 (E_RNA) where: Base-Base interactions energy: -57.329 where: short stacking energy: -31.076 Base-Backbone interact. energy: -0.508 local terms energy: -40.373552 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -85.465647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.465647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.465647 (E_RNA) where: Base-Base interactions energy: -35.343 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.122 local terms energy: -50.000691 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -5.269 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -73.189278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.189278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.189278 (E_RNA) where: Base-Base interactions energy: -36.579 where: short stacking energy: -12.016 Base-Backbone interact. energy: 0.005 local terms energy: -36.615692 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: 7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -179.177093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.177093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.177093 (E_RNA) where: Base-Base interactions energy: -122.381 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.409 local terms energy: -56.386904 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -179.961474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.961474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.961474 (E_RNA) where: Base-Base interactions energy: -119.298 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.080 local terms energy: -60.583427 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -19.151 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -129.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.844492 (E_RNA) where: Base-Base interactions energy: -66.065 where: short stacking energy: -56.101 Base-Backbone interact. energy: -0.165 local terms energy: -63.614663 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -122.772329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.772329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.772329 (E_RNA) where: Base-Base interactions energy: -60.029 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.261 local terms energy: -62.482349 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -110.474698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.474698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.474698 (E_RNA) where: Base-Base interactions energy: -45.652 where: short stacking energy: -45.652 Base-Backbone interact. energy: -0.054 local terms energy: -64.768064 where: bonds (distance) C4'-P energy: -8.489 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -149.734701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.734701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.734701 (E_RNA) where: Base-Base interactions energy: -88.109 where: short stacking energy: -42.853 Base-Backbone interact. energy: -0.124 local terms energy: -61.501424 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -138.481808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.481808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.481808 (E_RNA) where: Base-Base interactions energy: -73.417 where: short stacking energy: -38.642 Base-Backbone interact. energy: -0.270 local terms energy: -64.794923 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -94.014626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.014626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.014626 (E_RNA) where: Base-Base interactions energy: -58.000 where: short stacking energy: -33.210 Base-Backbone interact. energy: -0.205 local terms energy: -35.809759 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -6.016 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: 1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -101.121969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.121969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.121969 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.029 local terms energy: -52.524699 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -81.794896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.794896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.794896 (E_RNA) where: Base-Base interactions energy: -38.401 where: short stacking energy: -27.801 Base-Backbone interact. energy: -0.109 local terms energy: -43.284801 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -189.320534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.320534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.320534 (E_RNA) where: Base-Base interactions energy: -120.571 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.032 local terms energy: -68.718300 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -17.886 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -171.536758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.536758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.536758 (E_RNA) where: Base-Base interactions energy: -104.597 where: short stacking energy: -54.597 Base-Backbone interact. energy: -1.039 local terms energy: -65.900803 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -16.075 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: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -129.263004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.263004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.263004 (E_RNA) where: Base-Base interactions energy: -60.102 where: short stacking energy: -52.236 Base-Backbone interact. energy: -1.231 local terms energy: -67.929573 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -152.390180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.390180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.390180 (E_RNA) where: Base-Base interactions energy: -94.620 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.645 local terms energy: -57.125034 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -150.415905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.415905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.415905 (E_RNA) where: Base-Base interactions energy: -85.473 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.088 local terms energy: -64.854149 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -135.070911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.070911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.070911 (E_RNA) where: Base-Base interactions energy: -88.150 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.288 local terms energy: -46.633153 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -2.373 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -87.550216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.550216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.550216 (E_RNA) where: Base-Base interactions energy: -33.103 where: short stacking energy: -30.416 Base-Backbone interact. energy: -0.562 local terms energy: -53.884720 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -8.994 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -119.623953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.623953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.623953 (E_RNA) where: Base-Base interactions energy: -65.774 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.161 local terms energy: -53.689198 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -4.226 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -83.497555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.497555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.497555 (E_RNA) where: Base-Base interactions energy: -30.790 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.743 local terms energy: -51.964683 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -74.874477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.874477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.874477 (E_RNA) where: Base-Base interactions energy: -27.656 where: short stacking energy: -27.656 Base-Backbone interact. energy: 5.724 local terms energy: -52.942005 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -187.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.420508 (E_RNA) where: Base-Base interactions energy: -120.866 where: short stacking energy: -53.506 Base-Backbone interact. energy: -0.030 local terms energy: -66.525036 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -15.595 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -189.659255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.659255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.659255 (E_RNA) where: Base-Base interactions energy: -116.130 where: short stacking energy: -58.795 Base-Backbone interact. energy: -1.005 local terms energy: -72.524202 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -141.204237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.204237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.204237 (E_RNA) where: Base-Base interactions energy: -82.922 where: short stacking energy: -49.477 Base-Backbone interact. energy: -1.307 local terms energy: -56.975887 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -5.976 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -171.954028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.954028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.954028 (E_RNA) where: Base-Base interactions energy: -96.943 where: short stacking energy: -62.425 Base-Backbone interact. energy: -0.005 local terms energy: -75.005325 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -15.586 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -155.475615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.475615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.475615 (E_RNA) where: Base-Base interactions energy: -93.352 where: short stacking energy: -54.139 Base-Backbone interact. energy: -0.490 local terms energy: -61.633603 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -92.686493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.686493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.686493 (E_RNA) where: Base-Base interactions energy: -39.068 where: short stacking energy: -39.068 Base-Backbone interact. energy: -0.299 local terms energy: -53.319686 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -130.010873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.010873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.010873 (E_RNA) where: Base-Base interactions energy: -80.739 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.125 local terms energy: -49.147133 where: bonds (distance) C4'-P energy: -8.489 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -98.739996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.739996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.739996 (E_RNA) where: Base-Base interactions energy: -41.186 where: short stacking energy: -33.814 Base-Backbone interact. energy: 0.121 local terms energy: -57.675545 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -128.119457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.119457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.119457 (E_RNA) where: Base-Base interactions energy: -71.025 where: short stacking energy: -26.856 Base-Backbone interact. energy: 1.958 local terms energy: -59.052752 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -77.766862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.766862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.766862 (E_RNA) where: Base-Base interactions energy: -31.324 where: short stacking energy: -28.677 Base-Backbone interact. energy: -0.099 local terms energy: -46.343583 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -2.665 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -188.928679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.928679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.928679 (E_RNA) where: Base-Base interactions energy: -121.443 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.055 local terms energy: -67.430776 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -187.231069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.231069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.231069 (E_RNA) where: Base-Base interactions energy: -116.663 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.686 local terms energy: -69.882516 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -164.242540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.242540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.242540 (E_RNA) where: Base-Base interactions energy: -103.039 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.429 local terms energy: -60.774340 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -9.094 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -123.330593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.330593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.330593 (E_RNA) where: Base-Base interactions energy: -75.403 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.764 local terms energy: -47.164244 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -114.172381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.172381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.172381 (E_RNA) where: Base-Base interactions energy: -61.256 where: short stacking energy: -32.293 Base-Backbone interact. energy: 0.021 local terms energy: -52.937547 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -2.387 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -145.972192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.972192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.972192 (E_RNA) where: Base-Base interactions energy: -88.362 where: short stacking energy: -53.944 Base-Backbone interact. energy: -0.538 local terms energy: -57.071947 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -3.089 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -94.995782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.995782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.995782 (E_RNA) where: Base-Base interactions energy: -40.140 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.009 local terms energy: -54.846965 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -135.120482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.120482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.120482 (E_RNA) where: Base-Base interactions energy: -81.108 where: short stacking energy: -49.122 Base-Backbone interact. energy: -0.102 local terms energy: -53.910579 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -12.490 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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -129.878960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.878960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.878960 (E_RNA) where: Base-Base interactions energy: -79.027 where: short stacking energy: -41.766 Base-Backbone interact. energy: -0.171 local terms energy: -50.681749 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -7.045 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: 8 Temperature: 1.350000 Total energy: -111.018224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.018224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.018224 (E_RNA) where: Base-Base interactions energy: -55.249 where: short stacking energy: -32.644 Base-Backbone interact. energy: -0.149 local terms energy: -55.620217 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -9.438 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -199.407380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.407380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.407380 (E_RNA) where: Base-Base interactions energy: -128.825 where: short stacking energy: -62.936 Base-Backbone interact. energy: -0.219 local terms energy: -70.363425 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -188.545776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.545776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.545776 (E_RNA) where: Base-Base interactions energy: -118.186 where: short stacking energy: -72.895 Base-Backbone interact. energy: -0.147 local terms energy: -70.212939 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -165.039690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.039690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.039690 (E_RNA) where: Base-Base interactions energy: -102.343 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.118 local terms energy: -62.578941 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -109.614995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.614995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.614995 (E_RNA) where: Base-Base interactions energy: -52.207 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.183 local terms energy: -57.224610 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -118.187182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.187182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.187182 (E_RNA) where: Base-Base interactions energy: -62.381 where: short stacking energy: -41.749 Base-Backbone interact. energy: -0.220 local terms energy: -55.586976 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -142.663982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.663982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.663982 (E_RNA) where: Base-Base interactions energy: -91.857 where: short stacking energy: -36.591 Base-Backbone interact. energy: -0.284 local terms energy: -50.523351 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -8.338 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -90.632873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.632873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.632873 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -33.057 Base-Backbone interact. energy: -0.220 local terms energy: -54.077918 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -139.232090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.232090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.232090 (E_RNA) where: Base-Base interactions energy: -78.426 where: short stacking energy: -35.995 Base-Backbone interact. energy: 0.032 local terms energy: -60.837305 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -98.548481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.548481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.548481 (E_RNA) where: Base-Base interactions energy: -48.576 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.358 local terms energy: -49.615401 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -4.209 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -76.944730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.944730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.944730 (E_RNA) where: Base-Base interactions energy: -31.780 where: short stacking energy: -31.780 Base-Backbone interact. energy: -0.163 local terms energy: -45.001308 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -204.503171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.503171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.503171 (E_RNA) where: Base-Base interactions energy: -132.023 where: short stacking energy: -76.192 Base-Backbone interact. energy: -0.035 local terms energy: -72.445496 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -19.544 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -198.133973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.133973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.133973 (E_RNA) where: Base-Base interactions energy: -123.658 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.935 local terms energy: -73.540260 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -16.970 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -154.072442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.072442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.072442 (E_RNA) where: Base-Base interactions energy: -88.632 where: short stacking energy: -46.912 Base-Backbone interact. energy: -1.280 local terms energy: -64.160494 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -9.895 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -136.394151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.394151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.394151 (E_RNA) where: Base-Base interactions energy: -70.072 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.399 local terms energy: -65.922641 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -140.713088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.713088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.713088 (E_RNA) where: Base-Base interactions energy: -83.789 where: short stacking energy: -35.381 Base-Backbone interact. energy: -2.224 local terms energy: -54.699356 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -12.567 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: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -101.872614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.872614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.872614 (E_RNA) where: Base-Base interactions energy: -46.412 where: short stacking energy: -34.860 Base-Backbone interact. energy: -0.194 local terms energy: -55.266566 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -9.891 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -145.708336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.708336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.708336 (E_RNA) where: Base-Base interactions energy: -84.674 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.268 local terms energy: -60.766363 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -87.423751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.423751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.423751 (E_RNA) where: Base-Base interactions energy: -42.175 where: short stacking energy: -33.779 Base-Backbone interact. energy: -0.021 local terms energy: -45.227991 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -87.280174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.280174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.280174 (E_RNA) where: Base-Base interactions energy: -43.033 where: short stacking energy: -29.184 Base-Backbone interact. energy: -0.123 local terms energy: -44.124196 where: bonds (distance) C4'-P energy: -6.170 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -2.304 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: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -101.204954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.204954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.204954 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -29.372 Base-Backbone interact. energy: -0.630 local terms energy: -49.702115 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -191.519706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.519706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.519706 (E_RNA) where: Base-Base interactions energy: -114.765 where: short stacking energy: -67.661 Base-Backbone interact. energy: -0.063 local terms energy: -76.691126 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -195.014333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.014333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014333 (E_RNA) where: Base-Base interactions energy: -128.276 where: short stacking energy: -62.577 Base-Backbone interact. energy: 3.912 local terms energy: -70.651019 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -13.737 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -149.229904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.229904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.229904 (E_RNA) where: Base-Base interactions energy: -87.052 where: short stacking energy: -51.658 Base-Backbone interact. energy: -0.041 local terms energy: -62.136710 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -147.693635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.693635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.693635 (E_RNA) where: Base-Base interactions energy: -91.563 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.324 local terms energy: -55.805856 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -7.412 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -164.401278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.401278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.401278 (E_RNA) where: Base-Base interactions energy: -101.946 where: short stacking energy: -49.844 Base-Backbone interact. energy: -0.480 local terms energy: -61.975708 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -11.768 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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -137.878314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.878314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.878314 (E_RNA) where: Base-Base interactions energy: -82.608 where: short stacking energy: -27.645 Base-Backbone interact. energy: 0.130 local terms energy: -55.400595 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -7.892 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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -101.260538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.260538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.260538 (E_RNA) where: Base-Base interactions energy: -55.180 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.127 local terms energy: -45.953858 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -102.948138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.948138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.948138 (E_RNA) where: Base-Base interactions energy: -56.960 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.274 local terms energy: -45.714674 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -7.929 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -0.921 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -101.851422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.851422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.851422 (E_RNA) where: Base-Base interactions energy: -40.559 where: short stacking energy: -32.815 Base-Backbone interact. energy: -0.230 local terms energy: -61.062055 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -10.181 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: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -82.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.693677 (E_RNA) where: Base-Base interactions energy: -36.455 where: short stacking energy: -29.226 Base-Backbone interact. energy: -0.010 local terms energy: -46.228130 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -5.854 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: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -196.866956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.866956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.866956 (E_RNA) where: Base-Base interactions energy: -128.993 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.763 local terms energy: -67.110492 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -186.997531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.997531 (E_RNA) where: Base-Base interactions energy: -123.201 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.324 local terms energy: -63.471776 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -167.409316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.409316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.409316 (E_RNA) where: Base-Base interactions energy: -98.563 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.082 local terms energy: -68.764822 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -16.899 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -151.126414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.126414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.126414 (E_RNA) where: Base-Base interactions energy: -82.956 where: short stacking energy: -53.158 Base-Backbone interact. energy: -0.223 local terms energy: -67.947509 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -193.474634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.474634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.474634 (E_RNA) where: Base-Base interactions energy: -128.030 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.134 local terms energy: -65.310332 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.171 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -138.628016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.628016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.628016 (E_RNA) where: Base-Base interactions energy: -73.989 where: short stacking energy: -43.953 Base-Backbone interact. energy: -0.061 local terms energy: -64.577425 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -102.750216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.750216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.750216 (E_RNA) where: Base-Base interactions energy: -44.228 where: short stacking energy: -44.228 Base-Backbone interact. energy: 0.566 local terms energy: -59.087955 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -9.870 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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -92.093596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.093596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.093596 (E_RNA) where: Base-Base interactions energy: -42.213 where: short stacking energy: -35.989 Base-Backbone interact. energy: -0.095 local terms energy: -49.786115 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -6.321 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -84.737354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.737354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.737354 (E_RNA) where: Base-Base interactions energy: -41.920 where: short stacking energy: -40.332 Base-Backbone interact. energy: -0.035 local terms energy: -42.782823 where: bonds (distance) C4'-P energy: -7.773 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -79.102147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.102147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.102147 (E_RNA) where: Base-Base interactions energy: -31.805 where: short stacking energy: -19.665 Base-Backbone interact. energy: -0.768 local terms energy: -46.528589 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: 0.089 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: 13 Temperature: 0.900000 Total energy: -198.742424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.742424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.742424 (E_RNA) where: Base-Base interactions energy: -126.676 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.323 local terms energy: -71.742856 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -186.219613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.219613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.219613 (E_RNA) where: Base-Base interactions energy: -114.017 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.019 local terms energy: -72.183842 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -13.434 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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -165.028008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.028008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.028008 (E_RNA) where: Base-Base interactions energy: -95.119 where: short stacking energy: -55.117 Base-Backbone interact. energy: -1.011 local terms energy: -68.897830 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -203.475545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.475545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.475545 (E_RNA) where: Base-Base interactions energy: -128.087 where: short stacking energy: -66.169 Base-Backbone interact. energy: -0.115 local terms energy: -75.273491 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -17.927 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -162.436875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.436875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.436875 (E_RNA) where: Base-Base interactions energy: -96.129 where: short stacking energy: -55.899 Base-Backbone interact. energy: -0.126 local terms energy: -66.181775 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -145.059316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.059316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.059316 (E_RNA) where: Base-Base interactions energy: -91.048 where: short stacking energy: -54.865 Base-Backbone interact. energy: -0.150 local terms energy: -53.861679 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -13.028 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -100.871736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.871736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.871736 (E_RNA) where: Base-Base interactions energy: -44.566 where: short stacking energy: -44.566 Base-Backbone interact. energy: -0.049 local terms energy: -56.257049 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -101.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.692681 (E_RNA) where: Base-Base interactions energy: -54.359 where: short stacking energy: -35.824 Base-Backbone interact. energy: -0.127 local terms energy: -47.207197 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -80.938969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.938969 (E_RNA) where: Base-Base interactions energy: -27.051 where: short stacking energy: -24.675 Base-Backbone interact. energy: -0.047 local terms energy: -53.840832 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -85.085591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.085591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.085591 (E_RNA) where: Base-Base interactions energy: -34.387 where: short stacking energy: -31.948 Base-Backbone interact. energy: -0.404 local terms energy: -50.294710 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -8.808 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -198.570010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.570010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.570010 (E_RNA) where: Base-Base interactions energy: -129.493 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.191 local terms energy: -68.886513 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -186.787486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.787486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.787486 (E_RNA) where: Base-Base interactions energy: -115.955 where: short stacking energy: -60.984 Base-Backbone interact. energy: -1.941 local terms energy: -68.891367 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -194.353010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.353010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.353010 (E_RNA) where: Base-Base interactions energy: -124.396 where: short stacking energy: -53.940 Base-Backbone interact. energy: -0.043 local terms energy: -69.914089 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -151.526726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.526726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.526726 (E_RNA) where: Base-Base interactions energy: -96.464 where: short stacking energy: -50.949 Base-Backbone interact. energy: -1.214 local terms energy: -53.848779 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -161.561157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.561157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.561157 (E_RNA) where: Base-Base interactions energy: -96.819 where: short stacking energy: -50.242 Base-Backbone interact. energy: -0.245 local terms energy: -64.497009 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -162.137519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.137519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.137519 (E_RNA) where: Base-Base interactions energy: -97.452 where: short stacking energy: -44.754 Base-Backbone interact. energy: -1.506 local terms energy: -63.178742 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -93.557893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.557893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.557893 (E_RNA) where: Base-Base interactions energy: -42.454 where: short stacking energy: -34.351 Base-Backbone interact. energy: -0.130 local terms energy: -50.974457 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -89.590077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.590077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.590077 (E_RNA) where: Base-Base interactions energy: -41.167 where: short stacking energy: -34.912 Base-Backbone interact. energy: 0.032 local terms energy: -48.454813 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -3.238 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: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -77.066088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.066088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.066088 (E_RNA) where: Base-Base interactions energy: -34.339 where: short stacking energy: -21.047 Base-Backbone interact. energy: -0.094 local terms energy: -42.633534 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -8.987 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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -93.321516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.321516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.321516 (E_RNA) where: Base-Base interactions energy: -45.295 where: short stacking energy: -34.260 Base-Backbone interact. energy: -0.027 local terms energy: -47.999238 where: bonds (distance) C4'-P energy: -8.046 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -9.193 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: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -202.180033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.180033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.180033 (E_RNA) where: Base-Base interactions energy: -133.382 where: short stacking energy: -58.630 Base-Backbone interact. energy: -0.122 local terms energy: -68.676612 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -207.956351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.956351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.956351 (E_RNA) where: Base-Base interactions energy: -140.377 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.137 local terms energy: -67.441757 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -175.487697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.487697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.487697 (E_RNA) where: Base-Base interactions energy: -113.014 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.172 local terms energy: -62.300917 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -2.515 tors. eta vs tors. theta energy: -16.462 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -158.013298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.013298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.013298 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.006 local terms energy: -65.747268 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -164.283729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.283729 (E_RNA) where: Base-Base interactions energy: -99.521 where: short stacking energy: -48.432 Base-Backbone interact. energy: -0.379 local terms energy: -64.384332 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -156.691104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.691104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.691104 (E_RNA) where: Base-Base interactions energy: -93.061 where: short stacking energy: -45.747 Base-Backbone interact. energy: -0.209 local terms energy: -63.421164 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -101.838958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.838958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.838958 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.140 local terms energy: -52.862858 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -86.573997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.573997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.573997 (E_RNA) where: Base-Base interactions energy: -31.150 where: short stacking energy: -31.150 Base-Backbone interact. energy: -0.045 local terms energy: -55.379125 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -77.910076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.910076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.910076 (E_RNA) where: Base-Base interactions energy: -38.797 where: short stacking energy: -35.859 Base-Backbone interact. energy: 0.894 local terms energy: -40.006697 where: bonds (distance) C4'-P energy: -2.461 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -76.575066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.575066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.575066 (E_RNA) where: Base-Base interactions energy: -23.227 where: short stacking energy: -23.227 Base-Backbone interact. energy: -0.169 local terms energy: -53.178925 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -229.630062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.630062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.630062 (E_RNA) where: Base-Base interactions energy: -151.751 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.151 local terms energy: -77.728541 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -199.482782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.482782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.482782 (E_RNA) where: Base-Base interactions energy: -126.371 where: short stacking energy: -65.408 Base-Backbone interact. energy: -1.032 local terms energy: -72.079291 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -19.094 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -171.340273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.340273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.340273 (E_RNA) where: Base-Base interactions energy: -97.374 where: short stacking energy: -54.553 Base-Backbone interact. energy: 0.008 local terms energy: -73.973994 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -148.693777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.693777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.693777 (E_RNA) where: Base-Base interactions energy: -82.047 where: short stacking energy: -45.815 Base-Backbone interact. energy: -0.071 local terms energy: -66.576121 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -144.568139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.568139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.568139 (E_RNA) where: Base-Base interactions energy: -87.666 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.059 local terms energy: -56.842881 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -9.440 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: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -177.573712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.573712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.573712 (E_RNA) where: Base-Base interactions energy: -111.677 where: short stacking energy: -52.499 Base-Backbone interact. energy: -0.095 local terms energy: -65.801640 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -90.283849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.283849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.283849 (E_RNA) where: Base-Base interactions energy: -34.474 where: short stacking energy: -34.099 Base-Backbone interact. energy: -0.150 local terms energy: -55.658979 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -86.703832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.703832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.703832 (E_RNA) where: Base-Base interactions energy: -27.439 where: short stacking energy: -27.439 Base-Backbone interact. energy: -0.094 local terms energy: -59.170753 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -9.250 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -102.050384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.050384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.050384 (E_RNA) where: Base-Base interactions energy: -50.344 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.800 local terms energy: -50.905914 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -6.687 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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -74.732569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.732569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.732569 (E_RNA) where: Base-Base interactions energy: -27.724 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.119 local terms energy: -46.889330 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -220.580743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.580743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.580743 (E_RNA) where: Base-Base interactions energy: -144.132 where: short stacking energy: -72.114 Base-Backbone interact. energy: -0.008 local terms energy: -76.441321 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -182.884164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.884164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.884164 (E_RNA) where: Base-Base interactions energy: -106.341 where: short stacking energy: -55.400 Base-Backbone interact. energy: -0.059 local terms energy: -76.484088 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -14.855 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -166.157013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.157013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.157013 (E_RNA) where: Base-Base interactions energy: -90.757 where: short stacking energy: -56.227 Base-Backbone interact. energy: 0.373 local terms energy: -75.772545 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -167.471079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.471079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.471079 (E_RNA) where: Base-Base interactions energy: -97.596 where: short stacking energy: -65.230 Base-Backbone interact. energy: -0.048 local terms energy: -69.827494 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -150.221796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.221796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.221796 (E_RNA) where: Base-Base interactions energy: -90.849 where: short stacking energy: -44.646 Base-Backbone interact. energy: -0.116 local terms energy: -59.256226 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -8.837 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -188.560997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.560997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.560997 (E_RNA) where: Base-Base interactions energy: -128.611 where: short stacking energy: -53.916 Base-Backbone interact. energy: 0.067 local terms energy: -60.016914 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -2.561 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -111.084337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.084337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.084337 (E_RNA) where: Base-Base interactions energy: -55.921 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.973 local terms energy: -54.190500 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -90.404320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.404320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.404320 (E_RNA) where: Base-Base interactions energy: -43.361 where: short stacking energy: -26.299 Base-Backbone interact. energy: 0.036 local terms energy: -47.078866 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -109.722878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.722878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.722878 (E_RNA) where: Base-Base interactions energy: -48.966 where: short stacking energy: -48.966 Base-Backbone interact. energy: -0.050 local terms energy: -60.707369 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -11.478 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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -73.056273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.056273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.056273 (E_RNA) where: Base-Base interactions energy: -22.957 where: short stacking energy: -21.113 Base-Backbone interact. energy: -0.214 local terms energy: -49.885477 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -225.789480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.789480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.789480 (E_RNA) where: Base-Base interactions energy: -144.507 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.787 local terms energy: -80.495321 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -22.363 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: 18 Temperature: 0.950000 Total energy: -167.234957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.234957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.234957 (E_RNA) where: Base-Base interactions energy: -98.333 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.664 local terms energy: -68.238545 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -163.196275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.196275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.196275 (E_RNA) where: Base-Base interactions energy: -101.260 where: short stacking energy: -64.329 Base-Backbone interact. energy: -0.068 local terms energy: -61.868166 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -142.779862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.779862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.779862 (E_RNA) where: Base-Base interactions energy: -78.671 where: short stacking energy: -48.599 Base-Backbone interact. energy: -0.646 local terms energy: -63.462854 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -199.883623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.883623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.883623 (E_RNA) where: Base-Base interactions energy: -133.631 where: short stacking energy: -59.366 Base-Backbone interact. energy: -0.220 local terms energy: -66.032942 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -163.204540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.204540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.204540 (E_RNA) where: Base-Base interactions energy: -104.434 where: short stacking energy: -43.647 Base-Backbone interact. energy: -0.025 local terms energy: -58.745749 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -8.095 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -90.922863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.922863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.922863 (E_RNA) where: Base-Base interactions energy: -40.724 where: short stacking energy: -31.230 Base-Backbone interact. energy: -0.083 local terms energy: -50.114943 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -89.758707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.758707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.758707 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -37.404 Base-Backbone interact. energy: 3.216 local terms energy: -52.850344 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -86.454165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.454165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.454165 (E_RNA) where: Base-Base interactions energy: -33.375 where: short stacking energy: -29.666 Base-Backbone interact. energy: -0.189 local terms energy: -52.890378 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -6.573 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -73.973840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.973840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.973840 (E_RNA) where: Base-Base interactions energy: -29.456 where: short stacking energy: -28.613 Base-Backbone interact. energy: -0.128 local terms energy: -44.390256 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -219.754114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.754114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.754114 (E_RNA) where: Base-Base interactions energy: -144.247 where: short stacking energy: -61.091 Base-Backbone interact. energy: -0.063 local terms energy: -75.443192 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -173.017845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.017845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.017845 (E_RNA) where: Base-Base interactions energy: -103.913 where: short stacking energy: -69.881 Base-Backbone interact. energy: -0.069 local terms energy: -69.036017 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -149.735538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.735538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.735538 (E_RNA) where: Base-Base interactions energy: -88.441 where: short stacking energy: -50.859 Base-Backbone interact. energy: -0.008 local terms energy: -61.287152 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -8.308 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -193.454466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.454466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.454466 (E_RNA) where: Base-Base interactions energy: -128.399 where: short stacking energy: -64.589 Base-Backbone interact. energy: 0.506 local terms energy: -65.561676 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -11.877 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -144.728905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.728905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.728905 (E_RNA) where: Base-Base interactions energy: -75.967 where: short stacking energy: -44.591 Base-Backbone interact. energy: -0.349 local terms energy: -68.413034 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -149.975745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.975745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.975745 (E_RNA) where: Base-Base interactions energy: -101.773 where: short stacking energy: -44.775 Base-Backbone interact. energy: -0.100 local terms energy: -48.103087 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -4.475 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -129.904490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.904490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.904490 (E_RNA) where: Base-Base interactions energy: -65.480 where: short stacking energy: -31.019 Base-Backbone interact. energy: -0.777 local terms energy: -63.646770 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -8.513 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -90.873865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.873865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.873865 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -37.413 Base-Backbone interact. energy: -1.283 local terms energy: -41.399357 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -5.076 flat angles P-C4'-P energy: -4.140 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: 19 Temperature: 1.300000 Total energy: -102.382931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.382931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.382931 (E_RNA) where: Base-Base interactions energy: -48.049 where: short stacking energy: -43.979 Base-Backbone interact. energy: -0.079 local terms energy: -54.254500 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -84.123714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.123714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.123714 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -26.750 Base-Backbone interact. energy: -0.482 local terms energy: -43.118010 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -226.008900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.008900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.008900 (E_RNA) where: Base-Base interactions energy: -153.108 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.205 local terms energy: -72.696002 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -17.684 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -190.443551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.443551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.443551 (E_RNA) where: Base-Base interactions energy: -110.653 where: short stacking energy: -66.956 Base-Backbone interact. energy: -0.005 local terms energy: -79.785395 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -210.353378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.353378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.353378 (E_RNA) where: Base-Base interactions energy: -144.171 where: short stacking energy: -61.859 Base-Backbone interact. energy: 0.571 local terms energy: -66.753793 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -14.976 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -147.856879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.856879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.856879 (E_RNA) where: Base-Base interactions energy: -89.821 where: short stacking energy: -53.880 Base-Backbone interact. energy: -0.002 local terms energy: -58.033946 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -10.328 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -149.081779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.081779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.081779 (E_RNA) where: Base-Base interactions energy: -81.878 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.030 local terms energy: -67.173969 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.437 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -149.450261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.450261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.450261 (E_RNA) where: Base-Base interactions energy: -88.392 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.123 local terms energy: -60.935082 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -103.872265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.872265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.872265 (E_RNA) where: Base-Base interactions energy: -47.250 where: short stacking energy: -40.632 Base-Backbone interact. energy: -0.397 local terms energy: -56.224699 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -129.750283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.750283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.750283 (E_RNA) where: Base-Base interactions energy: -72.965 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.648 local terms energy: -56.137157 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -6.462 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: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -81.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.665087 (E_RNA) where: Base-Base interactions energy: -29.106 where: short stacking energy: -29.106 Base-Backbone interact. energy: -0.157 local terms energy: -52.401135 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -85.034983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.034983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.034983 (E_RNA) where: Base-Base interactions energy: -31.550 where: short stacking energy: -31.262 Base-Backbone interact. energy: -0.131 local terms energy: -53.353792 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -9.801 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -225.022366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.022366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.022366 (E_RNA) where: Base-Base interactions energy: -151.776 where: short stacking energy: -73.186 Base-Backbone interact. energy: 0.559 local terms energy: -73.805233 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -11.747 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -212.562633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.562633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.562633 (E_RNA) where: Base-Base interactions energy: -142.440 where: short stacking energy: -56.837 Base-Backbone interact. energy: -0.101 local terms energy: -70.021729 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -184.031230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.031230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.031230 (E_RNA) where: Base-Base interactions energy: -111.404 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.017 local terms energy: -72.610189 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -151.046343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.046343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.046343 (E_RNA) where: Base-Base interactions energy: -84.171 where: short stacking energy: -47.377 Base-Backbone interact. energy: -0.034 local terms energy: -66.841070 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -10.751 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -149.321397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.321397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.321397 (E_RNA) where: Base-Base interactions energy: -85.970 where: short stacking energy: -48.342 Base-Backbone interact. energy: 0.075 local terms energy: -63.426764 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -154.021006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.021006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.021006 (E_RNA) where: Base-Base interactions energy: -91.507 where: short stacking energy: -49.305 Base-Backbone interact. energy: 1.959 local terms energy: -64.473058 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -99.277580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.277580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.277580 (E_RNA) where: Base-Base interactions energy: -41.095 where: short stacking energy: -41.095 Base-Backbone interact. energy: -0.021 local terms energy: -58.161962 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -7.195 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -121.670243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.670243 (E_RNA) where: Base-Base interactions energy: -66.969 where: short stacking energy: -38.467 Base-Backbone interact. energy: 0.518 local terms energy: -55.219985 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -82.217938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.217938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.217938 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.098 local terms energy: -45.458595 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: 4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -79.461829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.461829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.461829 (E_RNA) where: Base-Base interactions energy: -35.375 where: short stacking energy: -20.824 Base-Backbone interact. energy: -0.114 local terms energy: -43.972211 where: bonds (distance) C4'-P energy: -3.301 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -228.342473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.342473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.342473 (E_RNA) where: Base-Base interactions energy: -145.568 where: short stacking energy: -64.810 Base-Backbone interact. energy: -0.486 local terms energy: -82.287926 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -209.337473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.337473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.337473 (E_RNA) where: Base-Base interactions energy: -135.925 where: short stacking energy: -61.471 Base-Backbone interact. energy: -0.498 local terms energy: -72.914375 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -17.029 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -171.478515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.478515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.478515 (E_RNA) where: Base-Base interactions energy: -100.657 where: short stacking energy: -64.232 Base-Backbone interact. energy: -0.310 local terms energy: -70.511251 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -139.816201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.816201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.816201 (E_RNA) where: Base-Base interactions energy: -73.937 where: short stacking energy: -42.371 Base-Backbone interact. energy: -0.015 local terms energy: -65.864895 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -167.994270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.994270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.994270 (E_RNA) where: Base-Base interactions energy: -103.716 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.111 local terms energy: -64.167963 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -152.964778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.964778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.964778 (E_RNA) where: Base-Base interactions energy: -89.994 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.003 local terms energy: -62.968583 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -141.332974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.332974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.332974 (E_RNA) where: Base-Base interactions energy: -83.075 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.148 local terms energy: -58.110442 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -8.795 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -88.030692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.030692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.030692 (E_RNA) where: Base-Base interactions energy: -37.598 where: short stacking energy: -37.598 Base-Backbone interact. energy: -0.060 local terms energy: -50.372823 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -9.327 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -80.747593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.747593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.747593 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -30.110 Base-Backbone interact. energy: -0.696 local terms energy: -43.988038 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -3.762 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -79.280692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.280692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.280692 (E_RNA) where: Base-Base interactions energy: -30.655 where: short stacking energy: -30.655 Base-Backbone interact. energy: 2.843 local terms energy: -51.468276 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -4.823 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: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -227.349143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.349143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.349143 (E_RNA) where: Base-Base interactions energy: -151.765 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.275 local terms energy: -75.309117 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -18.834 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: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -202.386489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.386489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.386489 (E_RNA) where: Base-Base interactions energy: -137.999 where: short stacking energy: -58.155 Base-Backbone interact. energy: -0.737 local terms energy: -63.650424 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -6.322 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -175.166846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.166846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.166846 (E_RNA) where: Base-Base interactions energy: -102.606 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.680 local terms energy: -71.880262 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -171.612429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.612429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.612429 (E_RNA) where: Base-Base interactions energy: -102.230 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.002 local terms energy: -69.380536 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -153.871817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.871817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.871817 (E_RNA) where: Base-Base interactions energy: -94.618 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.286 local terms energy: -58.967701 where: bonds (distance) C4'-P energy: -9.107 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -166.102231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.102231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.102231 (E_RNA) where: Base-Base interactions energy: -103.534 where: short stacking energy: -42.679 Base-Backbone interact. energy: -0.795 local terms energy: -61.772762 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -129.769710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.769710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.769710 (E_RNA) where: Base-Base interactions energy: -79.868 where: short stacking energy: -42.058 Base-Backbone interact. energy: -0.720 local terms energy: -49.181450 where: bonds (distance) C4'-P energy: -7.012 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -119.600977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.600977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.600977 (E_RNA) where: Base-Base interactions energy: -48.337 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.030 local terms energy: -71.233703 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -98.535859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.535859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.535859 (E_RNA) where: Base-Base interactions energy: -49.488 where: short stacking energy: -20.050 Base-Backbone interact. energy: -0.532 local terms energy: -48.516401 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -7.798 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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -89.380202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.380202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.380202 (E_RNA) where: Base-Base interactions energy: -42.431 where: short stacking energy: -30.703 Base-Backbone interact. energy: -0.124 local terms energy: -46.824668 where: bonds (distance) C4'-P energy: -7.976 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -4.596 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -220.581369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.581369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.581369 (E_RNA) where: Base-Base interactions energy: -143.343 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.002 local terms energy: -77.236050 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -21.457 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -206.435695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.435695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.435695 (E_RNA) where: Base-Base interactions energy: -140.017 where: short stacking energy: -59.494 Base-Backbone interact. energy: -0.529 local terms energy: -65.889544 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -167.366282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.366282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.366282 (E_RNA) where: Base-Base interactions energy: -102.692 where: short stacking energy: -60.169 Base-Backbone interact. energy: -0.031 local terms energy: -64.643498 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -158.529589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.529589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.529589 (E_RNA) where: Base-Base interactions energy: -89.850 where: short stacking energy: -52.870 Base-Backbone interact. energy: -0.239 local terms energy: -68.440690 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -161.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.565671 (E_RNA) where: Base-Base interactions energy: -104.512 where: short stacking energy: -54.713 Base-Backbone interact. energy: -0.110 local terms energy: -56.943968 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -122.475954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.475954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.475954 (E_RNA) where: Base-Base interactions energy: -68.362 where: short stacking energy: -51.620 Base-Backbone interact. energy: -0.139 local terms energy: -53.974752 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -9.152 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: 24 Temperature: 1.200000 Total energy: -103.346838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.346838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.346838 (E_RNA) where: Base-Base interactions energy: -48.867 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.081 local terms energy: -54.398977 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -3.556 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -115.628991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.628991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.628991 (E_RNA) where: Base-Base interactions energy: -66.665 where: short stacking energy: -35.430 Base-Backbone interact. energy: -0.100 local terms energy: -48.864612 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -75.678096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.678096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.678096 (E_RNA) where: Base-Base interactions energy: -25.423 where: short stacking energy: -25.423 Base-Backbone interact. energy: -0.107 local terms energy: -50.148620 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -76.130571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.130571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.130571 (E_RNA) where: Base-Base interactions energy: -32.278 where: short stacking energy: -32.278 Base-Backbone interact. energy: -0.235 local terms energy: -43.617368 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -1.921 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -219.173396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.173396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.173396 (E_RNA) where: Base-Base interactions energy: -143.532 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.065 local terms energy: -75.577186 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -204.229401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.229401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.229401 (E_RNA) where: Base-Base interactions energy: -136.824 where: short stacking energy: -62.844 Base-Backbone interact. energy: 0.212 local terms energy: -67.617200 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -164.859918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.859918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.859918 (E_RNA) where: Base-Base interactions energy: -92.644 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.639 local terms energy: -71.576546 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -170.182043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.182043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.182043 (E_RNA) where: Base-Base interactions energy: -100.945 where: short stacking energy: -51.251 Base-Backbone interact. energy: -0.105 local terms energy: -69.131873 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -151.104638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.104638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.104638 (E_RNA) where: Base-Base interactions energy: -92.843 where: short stacking energy: -53.814 Base-Backbone interact. energy: -0.123 local terms energy: -58.139137 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -110.516527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516527 (E_RNA) where: Base-Base interactions energy: -51.772 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.019 local terms energy: -58.726106 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -8.644 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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -94.920424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.920424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.920424 (E_RNA) where: Base-Base interactions energy: -38.254 where: short stacking energy: -33.172 Base-Backbone interact. energy: -0.989 local terms energy: -55.677013 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -9.997 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -135.438748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438748 (E_RNA) where: Base-Base interactions energy: -82.803 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.021 local terms energy: -52.615306 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -9.075 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -86.235119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.235119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.235119 (E_RNA) where: Base-Base interactions energy: -39.324 where: short stacking energy: -22.384 Base-Backbone interact. energy: -0.224 local terms energy: -46.687105 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: 2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -82.421041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.421041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.421041 (E_RNA) where: Base-Base interactions energy: -38.172 where: short stacking energy: -38.172 Base-Backbone interact. energy: 0.389 local terms energy: -44.638725 where: bonds (distance) C4'-P energy: -2.537 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -211.574258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.574258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.574258 (E_RNA) where: Base-Base interactions energy: -142.263 where: short stacking energy: -63.087 Base-Backbone interact. energy: -0.283 local terms energy: -69.028119 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -230.174991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.174991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.174991 (E_RNA) where: Base-Base interactions energy: -146.670 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.449 local terms energy: -83.056211 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -163.424078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.424078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.424078 (E_RNA) where: Base-Base interactions energy: -96.080 where: short stacking energy: -50.073 Base-Backbone interact. energy: -0.005 local terms energy: -67.339802 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -8.338 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -181.773542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.773542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.773542 (E_RNA) where: Base-Base interactions energy: -111.033 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.007 local terms energy: -70.733371 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -11.414 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -142.235413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.235413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.235413 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.617 local terms energy: -51.558238 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -101.951738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.951738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.951738 (E_RNA) where: Base-Base interactions energy: -52.420 where: short stacking energy: -51.300 Base-Backbone interact. energy: 0.872 local terms energy: -50.404049 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -7.401 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -132.783550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.783550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.783550 (E_RNA) where: Base-Base interactions energy: -77.490 where: short stacking energy: -40.076 Base-Backbone interact. energy: -0.138 local terms energy: -55.156277 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -6.722 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: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -93.453958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.453958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.453958 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -40.355 Base-Backbone interact. energy: 0.269 local terms energy: -53.367593 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -98.204808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.204808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.204808 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -26.231 Base-Backbone interact. energy: -0.193 local terms energy: -48.942017 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: 3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -83.885530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.885530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.885530 (E_RNA) where: Base-Base interactions energy: -31.896 where: short stacking energy: -28.520 Base-Backbone interact. energy: 0.046 local terms energy: -52.034823 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: 2.653 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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -212.077237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.077237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.077237 (E_RNA) where: Base-Base interactions energy: -142.487 where: short stacking energy: -58.051 Base-Backbone interact. energy: -0.279 local terms energy: -69.311544 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -13.480 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -216.862281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.862281 (E_RNA) where: Base-Base interactions energy: -139.219 where: short stacking energy: -67.318 Base-Backbone interact. energy: 0.628 local terms energy: -78.271355 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -164.939362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.939362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.939362 (E_RNA) where: Base-Base interactions energy: -99.800 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.311 local terms energy: -64.828756 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -176.519644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.519644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.519644 (E_RNA) where: Base-Base interactions energy: -105.340 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.083 local terms energy: -71.096588 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -145.237848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.237848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.237848 (E_RNA) where: Base-Base interactions energy: -85.628 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.244 local terms energy: -59.365572 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -136.002175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.002175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.002175 (E_RNA) where: Base-Base interactions energy: -75.288 where: short stacking energy: -40.762 Base-Backbone interact. energy: -0.102 local terms energy: -60.611400 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -92.656010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.656010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.656010 (E_RNA) where: Base-Base interactions energy: -36.648 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.328 local terms energy: -55.679237 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -9.867 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -83.831941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.831941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.831941 (E_RNA) where: Base-Base interactions energy: -36.591 where: short stacking energy: -25.513 Base-Backbone interact. energy: 0.381 local terms energy: -47.622239 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -8.532 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -87.896406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.896406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.896406 (E_RNA) where: Base-Base interactions energy: -43.384 where: short stacking energy: -18.776 Base-Backbone interact. energy: -0.650 local terms energy: -43.863068 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -10.177 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -79.671389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.671389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.671389 (E_RNA) where: Base-Base interactions energy: -36.577 where: short stacking energy: -20.587 Base-Backbone interact. energy: 0.196 local terms energy: -43.290327 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: 1.284 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -226.023986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.023986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.023986 (E_RNA) where: Base-Base interactions energy: -152.004 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.367 local terms energy: -73.653348 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -6.825 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -207.242297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.242297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.242297 (E_RNA) where: Base-Base interactions energy: -138.450 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.114 local terms energy: -68.678751 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -168.028516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.028516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.028516 (E_RNA) where: Base-Base interactions energy: -99.379 where: short stacking energy: -57.618 Base-Backbone interact. energy: -0.418 local terms energy: -68.232323 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -14.392 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -171.063956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.063956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.063956 (E_RNA) where: Base-Base interactions energy: -104.665 where: short stacking energy: -59.107 Base-Backbone interact. energy: 1.947 local terms energy: -68.345997 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -186.346654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.346654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.346654 (E_RNA) where: Base-Base interactions energy: -126.573 where: short stacking energy: -59.302 Base-Backbone interact. energy: -0.099 local terms energy: -59.674770 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -1.271 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -156.811388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.811388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.811388 (E_RNA) where: Base-Base interactions energy: -92.163 where: short stacking energy: -51.319 Base-Backbone interact. energy: -0.004 local terms energy: -64.644319 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -92.474086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.474086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.474086 (E_RNA) where: Base-Base interactions energy: -46.093 where: short stacking energy: -30.564 Base-Backbone interact. energy: -0.188 local terms energy: -46.192963 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -8.857 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -88.488692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.488692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.488692 (E_RNA) where: Base-Base interactions energy: -36.920 where: short stacking energy: -34.582 Base-Backbone interact. energy: -0.685 local terms energy: -50.883985 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -83.011309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.011309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.011309 (E_RNA) where: Base-Base interactions energy: -46.405 where: short stacking energy: -18.199 Base-Backbone interact. energy: -0.128 local terms energy: -36.478996 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -2.728 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -80.084206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.084206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.084206 (E_RNA) where: Base-Base interactions energy: -29.387 where: short stacking energy: -29.387 Base-Backbone interact. energy: -0.031 local terms energy: -50.666632 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -3.412 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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -221.099998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.099998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.099998 (E_RNA) where: Base-Base interactions energy: -144.085 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.000 local terms energy: -77.014618 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -9.322 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: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -201.748980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.748980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.748980 (E_RNA) where: Base-Base interactions energy: -136.807 where: short stacking energy: -59.471 Base-Backbone interact. energy: 0.319 local terms energy: -65.261320 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -17.813 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -179.664780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.664780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.664780 (E_RNA) where: Base-Base interactions energy: -102.438 where: short stacking energy: -69.142 Base-Backbone interact. energy: -0.050 local terms energy: -77.176851 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -181.847559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.847559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.847559 (E_RNA) where: Base-Base interactions energy: -120.714 where: short stacking energy: -61.499 Base-Backbone interact. energy: -0.133 local terms energy: -61.000811 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -8.688 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -165.601282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.601282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.601282 (E_RNA) where: Base-Base interactions energy: -99.321 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.005 local terms energy: -66.275479 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -141.997455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.997455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.997455 (E_RNA) where: Base-Base interactions energy: -85.842 where: short stacking energy: -45.540 Base-Backbone interact. energy: -1.221 local terms energy: -54.934297 where: bonds (distance) C4'-P energy: -8.636 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -99.974795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.974795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.974795 (E_RNA) where: Base-Base interactions energy: -41.766 where: short stacking energy: -26.004 Base-Backbone interact. energy: -0.059 local terms energy: -58.150112 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -8.197 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -87.058136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.058136 (E_RNA) where: Base-Base interactions energy: -29.884 where: short stacking energy: -29.884 Base-Backbone interact. energy: -0.178 local terms energy: -56.996618 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -79.912517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.912517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.912517 (E_RNA) where: Base-Base interactions energy: -40.096 where: short stacking energy: -28.127 Base-Backbone interact. energy: -0.376 local terms energy: -39.440330 where: bonds (distance) C4'-P energy: -7.417 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -6.975 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -82.819378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.819378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.819378 (E_RNA) where: Base-Base interactions energy: -29.712 where: short stacking energy: -29.111 Base-Backbone interact. energy: -0.007 local terms energy: -53.100224 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -3.591 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: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -228.556661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.556661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.556661 (E_RNA) where: Base-Base interactions energy: -146.699 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.468 local terms energy: -81.389197 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -13.192 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -210.035600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.035600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.035600 (E_RNA) where: Base-Base interactions energy: -140.347 where: short stacking energy: -55.831 Base-Backbone interact. energy: -0.440 local terms energy: -69.248151 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -14.434 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -172.441152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.441152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.441152 (E_RNA) where: Base-Base interactions energy: -108.575 where: short stacking energy: -60.748 Base-Backbone interact. energy: -0.202 local terms energy: -63.663939 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -10.633 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -13.571 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -165.564491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.564491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.564491 (E_RNA) where: Base-Base interactions energy: -96.002 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.072 local terms energy: -69.490390 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -161.024507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.024507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.024507 (E_RNA) where: Base-Base interactions energy: -99.825 where: short stacking energy: -44.470 Base-Backbone interact. energy: -0.435 local terms energy: -60.764012 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -9.211 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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -165.702696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.702696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.702696 (E_RNA) where: Base-Base interactions energy: -100.958 where: short stacking energy: -43.366 Base-Backbone interact. energy: 0.078 local terms energy: -64.822876 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -109.766931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.766931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.766931 (E_RNA) where: Base-Base interactions energy: -50.062 where: short stacking energy: -32.302 Base-Backbone interact. energy: 0.494 local terms energy: -60.198364 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -92.280356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.280356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.280356 (E_RNA) where: Base-Base interactions energy: -42.240 where: short stacking energy: -37.568 Base-Backbone interact. energy: -0.378 local terms energy: -49.662242 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -83.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.295810 (E_RNA) where: Base-Base interactions energy: -29.997 where: short stacking energy: -26.963 Base-Backbone interact. energy: 1.065 local terms energy: -54.363618 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -84.491397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.491397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.491397 (E_RNA) where: Base-Base interactions energy: -44.309 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.149 local terms energy: -40.033357 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -0.890 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -222.663767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.663767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.663767 (E_RNA) where: Base-Base interactions energy: -145.712 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.006 local terms energy: -76.946010 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -4.871 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -204.416042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.416042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.416042 (E_RNA) where: Base-Base interactions energy: -131.931 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.388 local terms energy: -72.097294 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -13.520 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: 31 Temperature: 1.000000 Total energy: -165.370078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.370078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.370078 (E_RNA) where: Base-Base interactions energy: -95.734 where: short stacking energy: -64.279 Base-Backbone interact. energy: -0.070 local terms energy: -69.566676 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -16.491 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -157.989682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.989682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.989682 (E_RNA) where: Base-Base interactions energy: -98.713 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.171 local terms energy: -59.105617 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -159.536188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.536188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.536188 (E_RNA) where: Base-Base interactions energy: -93.855 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.301 local terms energy: -65.380068 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -12.677 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -148.465991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.465991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.465991 (E_RNA) where: Base-Base interactions energy: -91.472 where: short stacking energy: -50.250 Base-Backbone interact. energy: 0.168 local terms energy: -57.161484 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -116.507729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.507729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.507729 (E_RNA) where: Base-Base interactions energy: -71.626 where: short stacking energy: -48.492 Base-Backbone interact. energy: 0.408 local terms energy: -45.288883 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -107.074194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.074194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.074194 (E_RNA) where: Base-Base interactions energy: -47.128 where: short stacking energy: -28.739 Base-Backbone interact. energy: -0.393 local terms energy: -59.553504 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -8.024 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -121.978337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.978337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.978337 (E_RNA) where: Base-Base interactions energy: -71.039 where: short stacking energy: -36.926 Base-Backbone interact. energy: 0.003 local terms energy: -50.942242 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -1.121 tors. eta vs tors. theta energy: -5.664 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -78.514689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.514689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.514689 (E_RNA) where: Base-Base interactions energy: -41.325 where: short stacking energy: -21.553 Base-Backbone interact. energy: -0.393 local terms energy: -36.796348 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: 5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -223.103929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.103929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.103929 (E_RNA) where: Base-Base interactions energy: -147.051 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.043 local terms energy: -76.010532 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -219.807018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.807018 (E_RNA) where: Base-Base interactions energy: -147.159 where: short stacking energy: -54.727 Base-Backbone interact. energy: -1.828 local terms energy: -70.820409 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -11.937 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: 32 Temperature: 1.000000 Total energy: -170.141852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.141852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.141852 (E_RNA) where: Base-Base interactions energy: -105.066 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.161 local terms energy: -64.914663 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -168.697077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.697077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.697077 (E_RNA) where: Base-Base interactions energy: -101.801 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.018 local terms energy: -66.877598 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -153.275112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.275112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.275112 (E_RNA) where: Base-Base interactions energy: -92.343 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.033 local terms energy: -60.898921 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -13.204 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -154.461877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.461877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.461877 (E_RNA) where: Base-Base interactions energy: -103.210 where: short stacking energy: -62.820 Base-Backbone interact. energy: -0.002 local terms energy: -51.249557 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -1.306 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -113.329716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.329716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.329716 (E_RNA) where: Base-Base interactions energy: -67.260 where: short stacking energy: -26.855 Base-Backbone interact. energy: 0.869 local terms energy: -46.938829 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -98.724473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.724473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.724473 (E_RNA) where: Base-Base interactions energy: -46.347 where: short stacking energy: -38.484 Base-Backbone interact. energy: -0.093 local terms energy: -52.284196 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -5.730 flat angles P-C4'-P energy: -12.809 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -114.248519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.248519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.248519 (E_RNA) where: Base-Base interactions energy: -60.215 where: short stacking energy: -34.126 Base-Backbone interact. energy: 0.717 local terms energy: -54.750092 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -78.773098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.773098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.773098 (E_RNA) where: Base-Base interactions energy: -30.716 where: short stacking energy: -26.153 Base-Backbone interact. energy: -0.126 local terms energy: -47.931163 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -9.227 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -2.481 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -231.997522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.997522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.997522 (E_RNA) where: Base-Base interactions energy: -154.687 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.001 local terms energy: -77.309120 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -207.480773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.480773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.480773 (E_RNA) where: Base-Base interactions energy: -142.378 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.277 local terms energy: -64.825039 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -164.987362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.987362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.987362 (E_RNA) where: Base-Base interactions energy: -99.694 where: short stacking energy: -58.098 Base-Backbone interact. energy: -0.062 local terms energy: -65.230722 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -162.229348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.229348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.229348 (E_RNA) where: Base-Base interactions energy: -92.050 where: short stacking energy: -48.798 Base-Backbone interact. energy: 0.113 local terms energy: -70.293065 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -13.777 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: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -154.717361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.717361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.717361 (E_RNA) where: Base-Base interactions energy: -90.831 where: short stacking energy: -64.061 Base-Backbone interact. energy: 1.669 local terms energy: -65.555315 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -155.302285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.302285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.302285 (E_RNA) where: Base-Base interactions energy: -92.708 where: short stacking energy: -50.519 Base-Backbone interact. energy: 0.401 local terms energy: -62.994718 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -93.951132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.951132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951132 (E_RNA) where: Base-Base interactions energy: -42.564 where: short stacking energy: -21.862 Base-Backbone interact. energy: -0.285 local terms energy: -51.102057 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -95.538119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.538119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.538119 (E_RNA) where: Base-Base interactions energy: -47.082 where: short stacking energy: -25.529 Base-Backbone interact. energy: -0.202 local terms energy: -48.253279 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -83.389790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.389790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.389790 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -22.336 Base-Backbone interact. energy: -0.358 local terms energy: -45.340490 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -8.674 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -78.805254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.805254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.805254 (E_RNA) where: Base-Base interactions energy: -23.268 where: short stacking energy: -23.268 Base-Backbone interact. energy: -0.138 local terms energy: -55.399429 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -1.360 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: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -227.540555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.540555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.540555 (E_RNA) where: Base-Base interactions energy: -144.814 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.630 local terms energy: -82.097159 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -209.756109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.756109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.756109 (E_RNA) where: Base-Base interactions energy: -147.370 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.964 local terms energy: -61.422023 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -175.471593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.471593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.471593 (E_RNA) where: Base-Base interactions energy: -107.237 where: short stacking energy: -55.552 Base-Backbone interact. energy: -0.087 local terms energy: -68.147573 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -18.304 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -159.228039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.228039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.228039 (E_RNA) where: Base-Base interactions energy: -99.839 where: short stacking energy: -54.497 Base-Backbone interact. energy: -0.029 local terms energy: -59.360211 where: bonds (distance) C4'-P energy: -7.654 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -11.489 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -141.283686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.283686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.283686 (E_RNA) where: Base-Base interactions energy: -85.862 where: short stacking energy: -43.385 Base-Backbone interact. energy: 2.185 local terms energy: -57.606184 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -156.412067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.412067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.412067 (E_RNA) where: Base-Base interactions energy: -86.668 where: short stacking energy: -52.753 Base-Backbone interact. energy: -0.093 local terms energy: -69.650976 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -105.946842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.946842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.946842 (E_RNA) where: Base-Base interactions energy: -48.253 where: short stacking energy: -44.497 Base-Backbone interact. energy: -0.190 local terms energy: -57.503681 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -83.598947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.598947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.598947 (E_RNA) where: Base-Base interactions energy: -36.124 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.482 local terms energy: -46.993177 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -6.590 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -80.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.379905 (E_RNA) where: Base-Base interactions energy: -32.423 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.073 local terms energy: -47.883929 where: bonds (distance) C4'-P energy: -8.825 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -83.824585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.824585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.824585 (E_RNA) where: Base-Base interactions energy: -33.435 where: short stacking energy: -27.875 Base-Backbone interact. energy: -0.736 local terms energy: -49.654394 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -223.169060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.169060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.169060 (E_RNA) where: Base-Base interactions energy: -146.335 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.001 local terms energy: -76.833171 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -11.607 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: 35 Temperature: 0.950000 Total energy: -166.847613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.847613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847613 (E_RNA) where: Base-Base interactions energy: -103.699 where: short stacking energy: -60.853 Base-Backbone interact. energy: 0.201 local terms energy: -63.350118 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -216.471958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.471958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.471958 (E_RNA) where: Base-Base interactions energy: -147.675 where: short stacking energy: -52.355 Base-Backbone interact. energy: -1.036 local terms energy: -67.761088 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -12.396 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: 35 Temperature: 1.050000 Total energy: -156.105049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.105049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.105049 (E_RNA) where: Base-Base interactions energy: -97.684 where: short stacking energy: -47.646 Base-Backbone interact. energy: -0.109 local terms energy: -58.311425 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -158.854829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.854829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.854829 (E_RNA) where: Base-Base interactions energy: -95.839 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.020 local terms energy: -62.995547 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -156.139560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.139560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.139560 (E_RNA) where: Base-Base interactions energy: -89.717 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.001 local terms energy: -66.420882 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -14.300 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: 35 Temperature: 1.200000 Total energy: -102.781767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.781767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.781767 (E_RNA) where: Base-Base interactions energy: -45.407 where: short stacking energy: -35.434 Base-Backbone interact. energy: -0.231 local terms energy: -57.143604 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -83.526500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.526500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.526500 (E_RNA) where: Base-Base interactions energy: -35.444 where: short stacking energy: -15.535 Base-Backbone interact. energy: -0.806 local terms energy: -47.276961 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: 3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -87.728902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.728902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.728902 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -35.484 Base-Backbone interact. energy: 0.859 local terms energy: -48.868519 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -4.417 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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -87.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.776523 (E_RNA) where: Base-Base interactions energy: -51.133 where: short stacking energy: -25.875 Base-Backbone interact. energy: -0.040 local terms energy: -36.603791 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -1.294 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -218.158983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.158983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.158983 (E_RNA) where: Base-Base interactions energy: -138.665 where: short stacking energy: -67.659 Base-Backbone interact. energy: -0.121 local terms energy: -79.372488 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -9.594 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: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -168.614004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.614004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.614004 (E_RNA) where: Base-Base interactions energy: -102.823 where: short stacking energy: -57.059 Base-Backbone interact. energy: -0.144 local terms energy: -65.647320 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -198.813245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.813245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.813245 (E_RNA) where: Base-Base interactions energy: -140.109 where: short stacking energy: -47.668 Base-Backbone interact. energy: -0.216 local terms energy: -58.488044 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -161.113205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.113205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.113205 (E_RNA) where: Base-Base interactions energy: -106.567 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.137 local terms energy: -54.409426 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -151.920053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.920053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.920053 (E_RNA) where: Base-Base interactions energy: -84.365 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.253 local terms energy: -67.302349 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -12.041 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -141.081275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.081275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.081275 (E_RNA) where: Base-Base interactions energy: -86.641 where: short stacking energy: -55.767 Base-Backbone interact. energy: 1.058 local terms energy: -55.498962 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -12.225 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -96.113957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.113957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.113957 (E_RNA) where: Base-Base interactions energy: -36.876 where: short stacking energy: -36.876 Base-Backbone interact. energy: -0.002 local terms energy: -59.235879 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -96.417498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.417498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.417498 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.524 local terms energy: -47.629935 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -8.091 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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -77.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.778987 (E_RNA) where: Base-Base interactions energy: -29.098 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.305 local terms energy: -48.375561 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -71.404541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.404541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.404541 (E_RNA) where: Base-Base interactions energy: -29.102 where: short stacking energy: -28.355 Base-Backbone interact. energy: 0.581 local terms energy: -42.884064 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: -1.935 tors. eta vs tors. theta energy: -0.649 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -222.414305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.414305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.414305 (E_RNA) where: Base-Base interactions energy: -151.674 where: short stacking energy: -70.565 Base-Backbone interact. energy: -0.362 local terms energy: -70.377922 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -6.162 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -207.293984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.293984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.293984 (E_RNA) where: Base-Base interactions energy: -133.462 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.267 local terms energy: -73.565578 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -16.647 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: 37 Temperature: 1.000000 Total energy: -171.099141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.099141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.099141 (E_RNA) where: Base-Base interactions energy: -110.670 where: short stacking energy: -48.786 Base-Backbone interact. energy: 0.015 local terms energy: -60.444976 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -160.145498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.145498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.145498 (E_RNA) where: Base-Base interactions energy: -88.079 where: short stacking energy: -49.705 Base-Backbone interact. energy: -0.387 local terms energy: -71.679744 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -159.506776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.506776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.506776 (E_RNA) where: Base-Base interactions energy: -91.337 where: short stacking energy: -47.972 Base-Backbone interact. energy: -0.188 local terms energy: -67.981913 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -159.924353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.924353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.924353 (E_RNA) where: Base-Base interactions energy: -107.162 where: short stacking energy: -40.000 Base-Backbone interact. energy: 0.172 local terms energy: -52.934259 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -6.698 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -96.474193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.474193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.474193 (E_RNA) where: Base-Base interactions energy: -50.935 where: short stacking energy: -29.250 Base-Backbone interact. energy: -0.184 local terms energy: -45.355212 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -8.129 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -85.834835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.834835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.834835 (E_RNA) where: Base-Base interactions energy: -34.045 where: short stacking energy: -33.202 Base-Backbone interact. energy: -0.152 local terms energy: -51.637963 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -6.039 flat angles P-C4'-P energy: -8.988 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -83.774364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.774364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.774364 (E_RNA) where: Base-Base interactions energy: -28.623 where: short stacking energy: -28.623 Base-Backbone interact. energy: -0.040 local terms energy: -55.111357 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -10.064 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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -91.594211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.594211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.594211 (E_RNA) where: Base-Base interactions energy: -30.755 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.553 local terms energy: -60.285797 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -228.478725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.478725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.478725 (E_RNA) where: Base-Base interactions energy: -153.031 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.712 local terms energy: -74.735478 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -20.923 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -210.115560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.115560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.115560 (E_RNA) where: Base-Base interactions energy: -145.838 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.859 local terms energy: -63.418011 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -11.950 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -194.108781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.108781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.108781 (E_RNA) where: Base-Base interactions energy: -118.398 where: short stacking energy: -58.619 Base-Backbone interact. energy: -0.159 local terms energy: -75.551616 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -162.843586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.843586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.843586 (E_RNA) where: Base-Base interactions energy: -99.086 where: short stacking energy: -56.882 Base-Backbone interact. energy: 0.427 local terms energy: -64.184005 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -11.282 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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -157.322507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.322507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.322507 (E_RNA) where: Base-Base interactions energy: -86.227 where: short stacking energy: -57.456 Base-Backbone interact. energy: -0.497 local terms energy: -70.598033 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -149.871941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.871941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.871941 (E_RNA) where: Base-Base interactions energy: -85.454 where: short stacking energy: -40.763 Base-Backbone interact. energy: 1.040 local terms energy: -65.457927 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -106.789722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.789722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.789722 (E_RNA) where: Base-Base interactions energy: -52.736 where: short stacking energy: -34.705 Base-Backbone interact. energy: -0.026 local terms energy: -54.027639 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -92.843239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.843239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.843239 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -33.961 Base-Backbone interact. energy: 0.526 local terms energy: -59.408525 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.190 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -83.950715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.950715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.950715 (E_RNA) where: Base-Base interactions energy: -37.304 where: short stacking energy: -23.331 Base-Backbone interact. energy: -0.162 local terms energy: -46.484153 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -1.452 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -82.918659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.918659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.918659 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -31.426 Base-Backbone interact. energy: -0.341 local terms energy: -47.846874 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -10.310 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -222.178652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.178652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.178652 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -69.421 Base-Backbone interact. energy: -0.105 local terms energy: -78.676203 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -18.470 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -195.774031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.774031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.774031 (E_RNA) where: Base-Base interactions energy: -129.588 where: short stacking energy: -54.058 Base-Backbone interact. energy: -0.284 local terms energy: -65.902756 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -202.942137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.942137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.942137 (E_RNA) where: Base-Base interactions energy: -138.946 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.269 local terms energy: -63.727515 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -166.405043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.405043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.405043 (E_RNA) where: Base-Base interactions energy: -91.732 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.009 local terms energy: -74.664284 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -14.811 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: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -163.660028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.660028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.660028 (E_RNA) where: Base-Base interactions energy: -101.707 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.005 local terms energy: -61.948363 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -4.628 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -145.994853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.994853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.994853 (E_RNA) where: Base-Base interactions energy: -92.445 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.106 local terms energy: -53.444468 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -8.867 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -86.535856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.535856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.535856 (E_RNA) where: Base-Base interactions energy: -31.986 where: short stacking energy: -18.457 Base-Backbone interact. energy: -0.469 local terms energy: -54.081152 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.790 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: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -103.428045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.428045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.428045 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -37.491 Base-Backbone interact. energy: -0.234 local terms energy: -60.908262 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -87.136051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136051 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.891 local terms energy: -48.717104 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -75.659486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.659486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.659486 (E_RNA) where: Base-Base interactions energy: -31.001 where: short stacking energy: -26.583 Base-Backbone interact. energy: -0.096 local terms energy: -44.562413 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -228.757648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757648 (E_RNA) where: Base-Base interactions energy: -147.990 where: short stacking energy: -72.573 Base-Backbone interact. energy: -0.525 local terms energy: -80.243325 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -191.076536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.076536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.076536 (E_RNA) where: Base-Base interactions energy: -122.169 where: short stacking energy: -60.312 Base-Backbone interact. energy: -0.143 local terms energy: -68.764802 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -200.821573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.821573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.821573 (E_RNA) where: Base-Base interactions energy: -129.800 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.292 local terms energy: -70.729701 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -18.308 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -154.583706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.583706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.583706 (E_RNA) where: Base-Base interactions energy: -97.286 where: short stacking energy: -44.392 Base-Backbone interact. energy: -0.574 local terms energy: -56.723971 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -169.949687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.949687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.949687 (E_RNA) where: Base-Base interactions energy: -110.839 where: short stacking energy: -57.068 Base-Backbone interact. energy: -0.033 local terms energy: -59.077591 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -141.023932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.023932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.023932 (E_RNA) where: Base-Base interactions energy: -87.545 where: short stacking energy: -38.812 Base-Backbone interact. energy: -0.394 local terms energy: -53.084720 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -4.617 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -99.893873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.893873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.893873 (E_RNA) where: Base-Base interactions energy: -41.093 where: short stacking energy: -25.334 Base-Backbone interact. energy: -0.072 local terms energy: -58.728566 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -11.773 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -95.841177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.841177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.841177 (E_RNA) where: Base-Base interactions energy: -38.246 where: short stacking energy: -38.406 Base-Backbone interact. energy: -0.128 local terms energy: -57.467007 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -8.825 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: 40 Temperature: 1.300000 Total energy: -85.952306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.952306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.952306 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -26.193 Base-Backbone interact. energy: -0.680 local terms energy: -41.608748 where: bonds (distance) C4'-P energy: -7.234 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -1.838 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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -94.404502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.404502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404502 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -39.690 Base-Backbone interact. energy: 0.974 local terms energy: -53.887349 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -7.059 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -229.202267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.202267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.202267 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -72.034 Base-Backbone interact. energy: 0.630 local terms energy: -79.732420 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -182.458242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.458242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.458242 (E_RNA) where: Base-Base interactions energy: -112.705 where: short stacking energy: -53.305 Base-Backbone interact. energy: -0.103 local terms energy: -69.650213 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -194.089904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.089904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.089904 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -58.100 Base-Backbone interact. energy: -0.152 local terms energy: -58.144553 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -161.588099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.588099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.588099 (E_RNA) where: Base-Base interactions energy: -95.416 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.426 local terms energy: -65.746674 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -148.377430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.377430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.377430 (E_RNA) where: Base-Base interactions energy: -86.701 where: short stacking energy: -37.679 Base-Backbone interact. energy: -0.496 local terms energy: -61.180644 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -6.695 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -128.902857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.902857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.902857 (E_RNA) where: Base-Base interactions energy: -77.370 where: short stacking energy: -46.857 Base-Backbone interact. energy: -0.208 local terms energy: -51.324576 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -89.975888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.975888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.975888 (E_RNA) where: Base-Base interactions energy: -47.081 where: short stacking energy: -30.729 Base-Backbone interact. energy: -0.621 local terms energy: -42.274273 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: 0.807 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -102.103941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.103941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.103941 (E_RNA) where: Base-Base interactions energy: -44.532 where: short stacking energy: -31.764 Base-Backbone interact. energy: -0.053 local terms energy: -57.519507 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -8.985 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -9.306 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -91.394122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.394122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.394122 (E_RNA) where: Base-Base interactions energy: -35.369 where: short stacking energy: -34.875 Base-Backbone interact. energy: -0.477 local terms energy: -55.548679 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -73.733903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.733903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.733903 (E_RNA) where: Base-Base interactions energy: -27.405 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.067 local terms energy: -46.261134 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -8.804 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -6.468 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: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -221.123203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.123203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.123203 (E_RNA) where: Base-Base interactions energy: -146.550 where: short stacking energy: -74.009 Base-Backbone interact. energy: -0.001 local terms energy: -74.572055 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -193.021026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.021026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.021026 (E_RNA) where: Base-Base interactions energy: -123.364 where: short stacking energy: -58.198 Base-Backbone interact. energy: -2.156 local terms energy: -67.501038 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -8.107 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -173.493344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.493344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.493344 (E_RNA) where: Base-Base interactions energy: -103.480 where: short stacking energy: -51.875 Base-Backbone interact. energy: -0.346 local terms energy: -69.667946 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -15.349 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -200.627951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.627951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.627951 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.205 local terms energy: -64.588984 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -144.382287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.382287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.382287 (E_RNA) where: Base-Base interactions energy: -83.815 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.111 local terms energy: -60.456312 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -141.540935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.540935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.540935 (E_RNA) where: Base-Base interactions energy: -77.554 where: short stacking energy: -40.587 Base-Backbone interact. energy: -0.225 local terms energy: -63.762141 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -11.917 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -97.676474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.676474 (E_RNA) where: Base-Base interactions energy: -46.735 where: short stacking energy: -27.355 Base-Backbone interact. energy: 0.402 local terms energy: -51.343958 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -6.159 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -101.192387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.192387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.192387 (E_RNA) where: Base-Base interactions energy: -44.606 where: short stacking energy: -34.993 Base-Backbone interact. energy: -0.072 local terms energy: -56.514404 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -4.238 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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -82.402943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.402943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.402943 (E_RNA) where: Base-Base interactions energy: -27.779 where: short stacking energy: -27.236 Base-Backbone interact. energy: -0.320 local terms energy: -54.303932 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -11.332 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -81.182696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.182696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.182696 (E_RNA) where: Base-Base interactions energy: -31.273 where: short stacking energy: -30.680 Base-Backbone interact. energy: -0.264 local terms energy: -49.646138 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -225.847666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.847666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.847666 (E_RNA) where: Base-Base interactions energy: -154.268 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.004 local terms energy: -71.576021 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -195.174444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.174444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.174444 (E_RNA) where: Base-Base interactions energy: -128.876 where: short stacking energy: -56.750 Base-Backbone interact. energy: -0.200 local terms energy: -66.099148 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -12.855 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -186.112329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.112329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.112329 (E_RNA) where: Base-Base interactions energy: -111.274 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.368 local terms energy: -74.470036 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -198.091776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.091776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.091776 (E_RNA) where: Base-Base interactions energy: -129.846 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.092 local terms energy: -68.153375 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -147.474519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.474519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.474519 (E_RNA) where: Base-Base interactions energy: -82.555 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.709 local terms energy: -64.210669 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -135.120567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.120567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.120567 (E_RNA) where: Base-Base interactions energy: -75.394 where: short stacking energy: -41.099 Base-Backbone interact. energy: -0.135 local terms energy: -59.591302 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -10.619 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -86.209090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.209090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.209090 (E_RNA) where: Base-Base interactions energy: -37.586 where: short stacking energy: -31.278 Base-Backbone interact. energy: -0.277 local terms energy: -48.346651 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -4.452 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -91.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.679379 (E_RNA) where: Base-Base interactions energy: -43.798 where: short stacking energy: -42.233 Base-Backbone interact. energy: 0.374 local terms energy: -48.255761 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -72.689975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.689975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.689975 (E_RNA) where: Base-Base interactions energy: -23.409 where: short stacking energy: -22.612 Base-Backbone interact. energy: -0.117 local terms energy: -49.163483 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: 2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -91.111464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.111464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.111464 (E_RNA) where: Base-Base interactions energy: -33.705 where: short stacking energy: -33.705 Base-Backbone interact. energy: 0.132 local terms energy: -57.537628 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -7.852 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -223.950893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.950893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.950893 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -66.216 Base-Backbone interact. energy: -1.321 local terms energy: -78.628465 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -200.502088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.502088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.502088 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.716 local terms energy: -70.878863 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -18.981 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -169.181714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.181714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.181714 (E_RNA) where: Base-Base interactions energy: -102.249 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.003 local terms energy: -66.929925 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -16.367 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: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -181.253448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.253448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.253448 (E_RNA) where: Base-Base interactions energy: -118.125 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.373 local terms energy: -62.756315 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -13.666 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: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -148.207218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.207218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.207218 (E_RNA) where: Base-Base interactions energy: -85.823 where: short stacking energy: -54.219 Base-Backbone interact. energy: -0.111 local terms energy: -62.272606 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -149.279544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.279544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.279544 (E_RNA) where: Base-Base interactions energy: -93.981 where: short stacking energy: -60.343 Base-Backbone interact. energy: -0.078 local terms energy: -55.221039 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -96.257325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.257325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.257325 (E_RNA) where: Base-Base interactions energy: -46.876 where: short stacking energy: -34.887 Base-Backbone interact. energy: -0.104 local terms energy: -49.276841 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -94.964267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.964267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.964267 (E_RNA) where: Base-Base interactions energy: -44.725 where: short stacking energy: -23.188 Base-Backbone interact. energy: -0.405 local terms energy: -49.834445 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -84.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.981174 (E_RNA) where: Base-Base interactions energy: -35.280 where: short stacking energy: -33.476 Base-Backbone interact. energy: -0.054 local terms energy: -49.646857 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -4.678 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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -91.133053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.133053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.133053 (E_RNA) where: Base-Base interactions energy: -42.420 where: short stacking energy: -26.195 Base-Backbone interact. energy: -0.423 local terms energy: -48.289425 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -1.799 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: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -228.693089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.693089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.693089 (E_RNA) where: Base-Base interactions energy: -147.907 where: short stacking energy: -72.397 Base-Backbone interact. energy: -1.179 local terms energy: -79.606681 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -203.251752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.251752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.251752 (E_RNA) where: Base-Base interactions energy: -131.391 where: short stacking energy: -64.191 Base-Backbone interact. energy: 0.587 local terms energy: -72.447538 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -177.866495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.866495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.866495 (E_RNA) where: Base-Base interactions energy: -103.331 where: short stacking energy: -58.875 Base-Backbone interact. energy: -0.043 local terms energy: -74.492370 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -201.388355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.388355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.388355 (E_RNA) where: Base-Base interactions energy: -135.342 where: short stacking energy: -61.454 Base-Backbone interact. energy: -0.703 local terms energy: -65.343577 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -155.293994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.293994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.293994 (E_RNA) where: Base-Base interactions energy: -90.357 where: short stacking energy: -50.561 Base-Backbone interact. energy: -0.010 local terms energy: -64.927198 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -11.958 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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -141.297768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.297768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.297768 (E_RNA) where: Base-Base interactions energy: -88.094 where: short stacking energy: -44.504 Base-Backbone interact. energy: -0.205 local terms energy: -52.999004 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -107.091326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.091326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.091326 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -47.673 Base-Backbone interact. energy: -0.020 local terms energy: -58.261086 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -83.874779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.874779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.874779 (E_RNA) where: Base-Base interactions energy: -36.286 where: short stacking energy: -35.143 Base-Backbone interact. energy: -0.376 local terms energy: -47.213242 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -3.041 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: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -82.358216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.358216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.358216 (E_RNA) where: Base-Base interactions energy: -31.979 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.437 local terms energy: -49.942237 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -2.302 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -90.199401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.199401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.199401 (E_RNA) where: Base-Base interactions energy: -39.828 where: short stacking energy: -21.919 Base-Backbone interact. energy: -0.750 local terms energy: -49.621780 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -5.104 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -210.404164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.404164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.404164 (E_RNA) where: Base-Base interactions energy: -137.903 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.146 local terms energy: -72.355748 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -214.264798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.264798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.264798 (E_RNA) where: Base-Base interactions energy: -138.468 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.001 local terms energy: -75.796657 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -199.367000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.367000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.367000 (E_RNA) where: Base-Base interactions energy: -129.486 where: short stacking energy: -54.745 Base-Backbone interact. energy: -0.488 local terms energy: -69.393558 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -15.131 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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -164.719047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.719047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.719047 (E_RNA) where: Base-Base interactions energy: -98.101 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.186 local terms energy: -66.431682 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -12.085 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -151.564257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.564257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.564257 (E_RNA) where: Base-Base interactions energy: -92.331 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.551 local terms energy: -58.681891 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -12.516 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -130.137200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.137200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.137200 (E_RNA) where: Base-Base interactions energy: -81.638 where: short stacking energy: -35.468 Base-Backbone interact. energy: -0.371 local terms energy: -48.128125 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -10.530 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: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -99.813766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.813766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.813766 (E_RNA) where: Base-Base interactions energy: -52.301 where: short stacking energy: -38.527 Base-Backbone interact. energy: -0.678 local terms energy: -46.835130 where: bonds (distance) C4'-P energy: -5.119 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -89.500028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.500028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.500028 (E_RNA) where: Base-Base interactions energy: -42.225 where: short stacking energy: -23.778 Base-Backbone interact. energy: -0.128 local terms energy: -47.147339 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -3.588 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: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -110.151212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.151212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.151212 (E_RNA) where: Base-Base interactions energy: -58.902 where: short stacking energy: -33.530 Base-Backbone interact. energy: -0.995 local terms energy: -50.253456 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -6.085 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -82.155408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.155408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.155408 (E_RNA) where: Base-Base interactions energy: -33.172 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.104 local terms energy: -48.880092 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -0.041 tors. eta vs tors. theta energy: -9.005 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: 47 Temperature: 0.900000 Total energy: -213.813788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.813788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.813788 (E_RNA) where: Base-Base interactions energy: -148.334 where: short stacking energy: -63.535 Base-Backbone interact. energy: 2.575 local terms energy: -68.055566 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -217.376651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.376651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.376651 (E_RNA) where: Base-Base interactions energy: -144.417 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.004 local terms energy: -72.955499 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -21.217 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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -200.342705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.342705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.342705 (E_RNA) where: Base-Base interactions energy: -138.910 where: short stacking energy: -55.214 Base-Backbone interact. energy: -0.157 local terms energy: -61.276469 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -11.484 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -164.050845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.050845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.050845 (E_RNA) where: Base-Base interactions energy: -99.202 where: short stacking energy: -48.974 Base-Backbone interact. energy: -0.029 local terms energy: -64.819623 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -159.198304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.198304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.198304 (E_RNA) where: Base-Base interactions energy: -92.508 where: short stacking energy: -47.249 Base-Backbone interact. energy: -1.497 local terms energy: -65.193835 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -10.438 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: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -115.321634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.321634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.321634 (E_RNA) where: Base-Base interactions energy: -56.025 where: short stacking energy: -47.378 Base-Backbone interact. energy: -0.077 local terms energy: -59.219995 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -138.698586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.698586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.698586 (E_RNA) where: Base-Base interactions energy: -83.668 where: short stacking energy: -51.734 Base-Backbone interact. energy: -0.287 local terms energy: -54.743699 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -8.371 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -119.350444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.350444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.350444 (E_RNA) where: Base-Base interactions energy: -61.240 where: short stacking energy: -36.016 Base-Backbone interact. energy: -0.767 local terms energy: -57.343183 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -6.405 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -82.157092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.157092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.157092 (E_RNA) where: Base-Base interactions energy: -38.818 where: short stacking energy: -32.690 Base-Backbone interact. energy: -0.219 local terms energy: -43.119713 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -8.461 flat angles P-C4'-P energy: -7.549 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -87.134437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.134437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.134437 (E_RNA) where: Base-Base interactions energy: -34.831 where: short stacking energy: -23.744 Base-Backbone interact. energy: -0.217 local terms energy: -52.086469 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -11.037 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -3.469 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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -226.698670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.698670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.698670 (E_RNA) where: Base-Base interactions energy: -142.363 where: short stacking energy: -69.744 Base-Backbone interact. energy: -0.703 local terms energy: -83.632463 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -14.271 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -205.199372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.199372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.199372 (E_RNA) where: Base-Base interactions energy: -139.947 where: short stacking energy: -62.994 Base-Backbone interact. energy: -0.371 local terms energy: -64.880666 where: bonds (distance) C4'-P energy: -4.708 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -203.400991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.400991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.400991 (E_RNA) where: Base-Base interactions energy: -137.683 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.337 local terms energy: -65.381529 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -10.336 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -171.665191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.665191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.665191 (E_RNA) where: Base-Base interactions energy: -103.422 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.016 local terms energy: -68.226643 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -17.850 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -152.297370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.297370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.297370 (E_RNA) where: Base-Base interactions energy: -91.601 where: short stacking energy: -38.275 Base-Backbone interact. energy: -0.304 local terms energy: -60.392014 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -110.720085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.720085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.720085 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -41.706 Base-Backbone interact. energy: 1.316 local terms energy: -58.235272 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -9.550 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -146.755254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.755254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.755254 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -53.407 Base-Backbone interact. energy: 0.723 local terms energy: -55.189471 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -100.485904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.485904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.485904 (E_RNA) where: Base-Base interactions energy: -44.456 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.171 local terms energy: -55.858740 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -7.471 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -107.849814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.849814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.849814 (E_RNA) where: Base-Base interactions energy: -60.340 where: short stacking energy: -33.869 Base-Backbone interact. energy: 0.646 local terms energy: -48.155671 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -9.729 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -89.045811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.045811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045811 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -32.640 Base-Backbone interact. energy: -0.693 local terms energy: -54.926105 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -8.003 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -8.076 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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -218.057677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.057677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.057677 (E_RNA) where: Base-Base interactions energy: -147.355 where: short stacking energy: -70.344 Base-Backbone interact. energy: -1.130 local terms energy: -69.572750 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -10.877 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: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -202.801706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.801706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.801706 (E_RNA) where: Base-Base interactions energy: -131.280 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.341 local terms energy: -71.180955 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -204.409502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.409502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.409502 (E_RNA) where: Base-Base interactions energy: -140.648 where: short stacking energy: -61.461 Base-Backbone interact. energy: -0.173 local terms energy: -63.588982 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -15.767 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -165.161966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.161966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.161966 (E_RNA) where: Base-Base interactions energy: -102.383 where: short stacking energy: -62.012 Base-Backbone interact. energy: -0.005 local terms energy: -62.773992 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -150.444111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.444111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.444111 (E_RNA) where: Base-Base interactions energy: -84.154 where: short stacking energy: -54.199 Base-Backbone interact. energy: -0.035 local terms energy: -66.255092 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -9.319 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -155.154926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.154926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154926 (E_RNA) where: Base-Base interactions energy: -89.075 where: short stacking energy: -53.425 Base-Backbone interact. energy: 0.256 local terms energy: -66.335778 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -11.387 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: 49 Temperature: 1.200000 Total energy: -92.542017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.542017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.542017 (E_RNA) where: Base-Base interactions energy: -40.756 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.123 local terms energy: -51.662604 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -8.252 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: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -77.323308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.323308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.323308 (E_RNA) where: Base-Base interactions energy: -29.576 where: short stacking energy: -29.576 Base-Backbone interact. energy: -0.073 local terms energy: -47.674993 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -4.108 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: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -88.502905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.502905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.502905 (E_RNA) where: Base-Base interactions energy: -38.225 where: short stacking energy: -30.030 Base-Backbone interact. energy: -0.124 local terms energy: -50.154349 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -3.282 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -80.468766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.468766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.468766 (E_RNA) where: Base-Base interactions energy: -27.279 where: short stacking energy: -27.279 Base-Backbone interact. energy: -0.049 local terms energy: -53.140734 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -216.452502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.452502 (E_RNA) where: Base-Base interactions energy: -144.217 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.002 local terms energy: -72.233945 where: bonds (distance) C4'-P energy: -9.822 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -203.219334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.219334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.219334 (E_RNA) where: Base-Base interactions energy: -133.287 where: short stacking energy: -56.824 Base-Backbone interact. energy: -0.895 local terms energy: -69.037122 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -204.783850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.783850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.783850 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -64.740 Base-Backbone interact. energy: -0.103 local terms energy: -68.647315 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -2.220 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -156.887407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.887407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.887407 (E_RNA) where: Base-Base interactions energy: -91.964 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.081 local terms energy: -64.842392 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -157.718677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.718677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.718677 (E_RNA) where: Base-Base interactions energy: -94.050 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.570 local terms energy: -63.099210 where: bonds (distance) C4'-P energy: -7.653 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -11.990 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: 50 Temperature: 1.150000 Total energy: -146.309322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.309322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.309322 (E_RNA) where: Base-Base interactions energy: -86.467 where: short stacking energy: -54.102 Base-Backbone interact. energy: 0.336 local terms energy: -60.178915 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -89.858289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.858289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.858289 (E_RNA) where: Base-Base interactions energy: -37.049 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.054 local terms energy: -52.754869 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -8.476 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -87.423517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.423517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.423517 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -30.780 Base-Backbone interact. energy: 0.705 local terms energy: -51.725973 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -6.165 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -77.378111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.378111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.378111 (E_RNA) where: Base-Base interactions energy: -26.949 where: short stacking energy: -26.671 Base-Backbone interact. energy: -0.081 local terms energy: -50.348898 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -77.453825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.453825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.453825 (E_RNA) where: Base-Base interactions energy: -18.982 where: short stacking energy: -18.982 Base-Backbone interact. energy: 0.784 local terms energy: -59.255638 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -9.920 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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -209.853062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.853062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.853062 (E_RNA) where: Base-Base interactions energy: -136.291 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.325 local terms energy: -73.236719 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -202.417240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.417240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.417240 (E_RNA) where: Base-Base interactions energy: -135.672 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.212 local terms energy: -66.533543 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -8.857 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -16.586 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -195.647445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.647445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.647445 (E_RNA) where: Base-Base interactions energy: -127.747 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.525 local terms energy: -67.374864 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -162.765702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.765702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.765702 (E_RNA) where: Base-Base interactions energy: -104.134 where: short stacking energy: -63.552 Base-Backbone interact. energy: -0.046 local terms energy: -58.585209 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -147.131165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.131165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.131165 (E_RNA) where: Base-Base interactions energy: -86.973 where: short stacking energy: -47.403 Base-Backbone interact. energy: -0.157 local terms energy: -60.000868 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -8.167 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: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -100.749691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.749691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.749691 (E_RNA) where: Base-Base interactions energy: -40.925 where: short stacking energy: -39.846 Base-Backbone interact. energy: -0.254 local terms energy: -59.571571 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -6.226 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -127.735282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.735282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.735282 (E_RNA) where: Base-Base interactions energy: -67.603 where: short stacking energy: -40.732 Base-Backbone interact. energy: -0.242 local terms energy: -59.889614 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -8.559 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: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -84.390795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.390795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.390795 (E_RNA) where: Base-Base interactions energy: -37.601 where: short stacking energy: -32.402 Base-Backbone interact. energy: 0.133 local terms energy: -46.922826 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -81.087077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.087077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.087077 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -29.981 Base-Backbone interact. energy: -1.105 local terms energy: -49.995575 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -81.747152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.747152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.747152 (E_RNA) where: Base-Base interactions energy: -34.064 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.242 local terms energy: -47.441113 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -10.280 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -208.247041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.247041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.247041 (E_RNA) where: Base-Base interactions energy: -144.253 where: short stacking energy: -58.383 Base-Backbone interact. energy: -0.243 local terms energy: -63.751207 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -197.867008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.867008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.867008 (E_RNA) where: Base-Base interactions energy: -133.973 where: short stacking energy: -62.235 Base-Backbone interact. energy: -0.024 local terms energy: -63.869678 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -16.753 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -201.751370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.751370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.751370 (E_RNA) where: Base-Base interactions energy: -150.489 where: short stacking energy: -46.254 Base-Backbone interact. energy: -1.113 local terms energy: -50.149034 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -3.714 tors. eta vs tors. theta energy: -9.434 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -164.222871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.222871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.222871 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -47.076 Base-Backbone interact. energy: -1.090 local terms energy: -65.503535 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -158.123745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.123745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.123745 (E_RNA) where: Base-Base interactions energy: -93.268 where: short stacking energy: -38.415 Base-Backbone interact. energy: -0.743 local terms energy: -64.113333 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -8.799 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -101.183979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.183979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183979 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -42.018 Base-Backbone interact. energy: -0.182 local terms energy: -58.983778 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -11.212 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -93.558619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.558619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.558619 (E_RNA) where: Base-Base interactions energy: -31.100 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.165 local terms energy: -62.293243 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -9.293 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: 52 Temperature: 1.250000 Total energy: -101.972203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.972203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.972203 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -27.160 Base-Backbone interact. energy: -0.255 local terms energy: -51.717382 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: 0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -86.945479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.945479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.945479 (E_RNA) where: Base-Base interactions energy: -46.710 where: short stacking energy: -22.180 Base-Backbone interact. energy: -0.209 local terms energy: -40.027311 where: bonds (distance) C4'-P energy: -4.351 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -8.608 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -80.769554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.769554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.769554 (E_RNA) where: Base-Base interactions energy: -27.295 where: short stacking energy: -14.664 Base-Backbone interact. energy: -0.255 local terms energy: -53.219900 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -8.613 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: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -204.765721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.765721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.765721 (E_RNA) where: Base-Base interactions energy: -136.951 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.726 local terms energy: -67.088512 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -201.392495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.392495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.392495 (E_RNA) where: Base-Base interactions energy: -140.268 where: short stacking energy: -48.148 Base-Backbone interact. energy: -0.257 local terms energy: -60.868207 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -187.323622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.323622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.323622 (E_RNA) where: Base-Base interactions energy: -127.343 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.710 local terms energy: -59.271037 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -160.156679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.156679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.156679 (E_RNA) where: Base-Base interactions energy: -87.847 where: short stacking energy: -57.390 Base-Backbone interact. energy: -0.005 local terms energy: -72.304626 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -140.835087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.835087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.835087 (E_RNA) where: Base-Base interactions energy: -78.617 where: short stacking energy: -42.339 Base-Backbone interact. energy: 0.514 local terms energy: -62.731200 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -108.896960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.896960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.896960 (E_RNA) where: Base-Base interactions energy: -54.276 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.011 local terms energy: -54.610201 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -92.574531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.574531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.574531 (E_RNA) where: Base-Base interactions energy: -33.991 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.186 local terms energy: -58.397567 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -3.238 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: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -83.171349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.171349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.171349 (E_RNA) where: Base-Base interactions energy: -34.375 where: short stacking energy: -21.487 Base-Backbone interact. energy: -0.021 local terms energy: -48.775525 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -7.391 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -88.916797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.916797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.916797 (E_RNA) where: Base-Base interactions energy: -39.005 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.736 local terms energy: -49.175751 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -5.940 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -129.347616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.347616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.347616 (E_RNA) where: Base-Base interactions energy: -75.822 where: short stacking energy: -37.733 Base-Backbone interact. energy: 0.758 local terms energy: -54.283347 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -224.154099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.154099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.154099 (E_RNA) where: Base-Base interactions energy: -147.019 where: short stacking energy: -61.121 Base-Backbone interact. energy: -2.327 local terms energy: -74.808387 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -18.201 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -202.254086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.254086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.254086 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -43.585 Base-Backbone interact. energy: -0.317 local terms energy: -61.644400 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -8.912 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -171.103403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.103403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.103403 (E_RNA) where: Base-Base interactions energy: -104.018 where: short stacking energy: -63.686 Base-Backbone interact. energy: -0.014 local terms energy: -67.071512 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -17.556 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -176.958634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.958634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.958634 (E_RNA) where: Base-Base interactions energy: -114.729 where: short stacking energy: -50.744 Base-Backbone interact. energy: -1.126 local terms energy: -61.103677 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -156.935036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.935036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.935036 (E_RNA) where: Base-Base interactions energy: -94.890 where: short stacking energy: -44.032 Base-Backbone interact. energy: 1.017 local terms energy: -63.062329 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -12.392 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -88.912300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.912300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.912300 (E_RNA) where: Base-Base interactions energy: -36.616 where: short stacking energy: -36.147 Base-Backbone interact. energy: -0.544 local terms energy: -51.752548 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -6.672 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: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -87.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.224262 (E_RNA) where: Base-Base interactions energy: -33.652 where: short stacking energy: -33.246 Base-Backbone interact. energy: -0.116 local terms energy: -53.456328 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.318 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -81.198446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.198446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.198446 (E_RNA) where: Base-Base interactions energy: -22.209 where: short stacking energy: -20.403 Base-Backbone interact. energy: -0.067 local terms energy: -58.922416 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -9.661 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -118.962693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.962693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.962693 (E_RNA) where: Base-Base interactions energy: -68.930 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.148 local terms energy: -49.884446 where: bonds (distance) C4'-P energy: -8.179 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -93.988781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.988781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.988781 (E_RNA) where: Base-Base interactions energy: -43.509 where: short stacking energy: -26.521 Base-Backbone interact. energy: 1.946 local terms energy: -52.426567 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -2.381 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -209.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.457547 (E_RNA) where: Base-Base interactions energy: -139.128 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.838 local terms energy: -69.490814 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -203.853147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.853147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.853147 (E_RNA) where: Base-Base interactions energy: -137.166 where: short stacking energy: -51.842 Base-Backbone interact. energy: 0.128 local terms energy: -66.815156 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -12.387 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -168.499062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.499062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.499062 (E_RNA) where: Base-Base interactions energy: -103.613 where: short stacking energy: -55.087 Base-Backbone interact. energy: -0.071 local terms energy: -64.815856 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -163.578562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.578562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.578562 (E_RNA) where: Base-Base interactions energy: -108.534 where: short stacking energy: -48.060 Base-Backbone interact. energy: -0.408 local terms energy: -54.636641 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -178.056198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.056198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.056198 (E_RNA) where: Base-Base interactions energy: -111.708 where: short stacking energy: -54.247 Base-Backbone interact. energy: -0.463 local terms energy: -65.885596 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -87.906285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.906285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.906285 (E_RNA) where: Base-Base interactions energy: -32.338 where: short stacking energy: -32.338 Base-Backbone interact. energy: -0.014 local terms energy: -55.554366 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -1.188 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -93.094740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.094740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.094740 (E_RNA) where: Base-Base interactions energy: -44.393 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.586 local terms energy: -48.115593 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -2.605 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -117.455603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.455603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.455603 (E_RNA) where: Base-Base interactions energy: -67.620 where: short stacking energy: -24.618 Base-Backbone interact. energy: -1.765 local terms energy: -48.071071 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: 1.208 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: 55 Temperature: 1.300000 Total energy: -78.738306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.738306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.738306 (E_RNA) where: Base-Base interactions energy: -27.164 where: short stacking energy: -27.164 Base-Backbone interact. energy: 0.081 local terms energy: -51.655478 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -82.345016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.345016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.345016 (E_RNA) where: Base-Base interactions energy: -28.265 where: short stacking energy: -27.584 Base-Backbone interact. energy: -0.006 local terms energy: -54.074127 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -203.972529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.972529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.972529 (E_RNA) where: Base-Base interactions energy: -134.935 where: short stacking energy: -55.053 Base-Backbone interact. energy: -0.681 local terms energy: -68.356208 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -4.605 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -194.967201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.967201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.967201 (E_RNA) where: Base-Base interactions energy: -126.929 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.122 local terms energy: -67.915731 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -12.356 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: 56 Temperature: 1.000000 Total energy: -178.193073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.193073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.193073 (E_RNA) where: Base-Base interactions energy: -107.441 where: short stacking energy: -66.221 Base-Backbone interact. energy: -0.005 local terms energy: -70.747006 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -18.443 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -162.123231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.123231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.123231 (E_RNA) where: Base-Base interactions energy: -89.784 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.104 local terms energy: -72.235293 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -14.067 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -185.483183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.483183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.483183 (E_RNA) where: Base-Base interactions energy: -119.489 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.545 local terms energy: -65.449502 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -124.994403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.994403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.994403 (E_RNA) where: Base-Base interactions energy: -67.371 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.301 local terms energy: -57.321552 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -6.669 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -116.691042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.691042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.691042 (E_RNA) where: Base-Base interactions energy: -60.618 where: short stacking energy: -27.494 Base-Backbone interact. energy: -0.307 local terms energy: -55.766420 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -6.073 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -108.032415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.032415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.032415 (E_RNA) where: Base-Base interactions energy: -53.233 where: short stacking energy: -41.084 Base-Backbone interact. energy: 0.447 local terms energy: -55.246883 where: bonds (distance) C4'-P energy: -5.806 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -6.558 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: 56 Temperature: 1.300000 Total energy: -78.686240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.686240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.686240 (E_RNA) where: Base-Base interactions energy: -31.404 where: short stacking energy: -21.889 Base-Backbone interact. energy: -0.104 local terms energy: -47.178019 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -79.730552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.730552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.730552 (E_RNA) where: Base-Base interactions energy: -25.883 where: short stacking energy: -21.794 Base-Backbone interact. energy: -0.060 local terms energy: -53.787437 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -199.200365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.200365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.200365 (E_RNA) where: Base-Base interactions energy: -126.457 where: short stacking energy: -60.912 Base-Backbone interact. energy: -0.935 local terms energy: -71.808170 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -14.089 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -190.370320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.370320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.370320 (E_RNA) where: Base-Base interactions energy: -124.484 where: short stacking energy: -58.584 Base-Backbone interact. energy: 2.319 local terms energy: -68.205358 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -169.306515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.306515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.306515 (E_RNA) where: Base-Base interactions energy: -99.150 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.013 local terms energy: -70.143868 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.510 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -192.059472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.059472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.059472 (E_RNA) where: Base-Base interactions energy: -125.865 where: short stacking energy: -60.765 Base-Backbone interact. energy: 0.418 local terms energy: -66.612751 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -15.521 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -151.506716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.506716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.506716 (E_RNA) where: Base-Base interactions energy: -97.241 where: short stacking energy: -55.252 Base-Backbone interact. energy: -0.055 local terms energy: -54.210164 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -124.426214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.426214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.426214 (E_RNA) where: Base-Base interactions energy: -69.711 where: short stacking energy: -36.100 Base-Backbone interact. energy: -0.191 local terms energy: -54.524801 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -2.355 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -108.862872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.862872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.862872 (E_RNA) where: Base-Base interactions energy: -52.863 where: short stacking energy: -31.164 Base-Backbone interact. energy: -0.105 local terms energy: -55.895191 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -103.323280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.323280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.323280 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -26.585 Base-Backbone interact. energy: -0.475 local terms energy: -50.207748 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -89.729090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.729090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.729090 (E_RNA) where: Base-Base interactions energy: -44.809 where: short stacking energy: -34.801 Base-Backbone interact. energy: -1.797 local terms energy: -43.123551 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -76.076516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.076516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.076516 (E_RNA) where: Base-Base interactions energy: -27.510 where: short stacking energy: -19.803 Base-Backbone interact. energy: -0.040 local terms energy: -48.526379 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -9.143 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -194.960435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.960435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.960435 (E_RNA) where: Base-Base interactions energy: -129.618 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.725 local terms energy: -64.617721 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -193.192049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.192049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.192049 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -54.087 Base-Backbone interact. energy: -0.242 local terms energy: -61.435754 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -8.686 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -189.886138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.886138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.886138 (E_RNA) where: Base-Base interactions energy: -118.202 where: short stacking energy: -56.782 Base-Backbone interact. energy: -0.024 local terms energy: -71.660279 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -167.851236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.851236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.851236 (E_RNA) where: Base-Base interactions energy: -91.510 where: short stacking energy: -61.054 Base-Backbone interact. energy: -0.005 local terms energy: -76.336144 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -155.579503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.579503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.579503 (E_RNA) where: Base-Base interactions energy: -94.973 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.033 local terms energy: -60.573121 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -109.781231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.781231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.781231 (E_RNA) where: Base-Base interactions energy: -61.030 where: short stacking energy: -41.028 Base-Backbone interact. energy: -0.220 local terms energy: -48.531745 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -7.207 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -96.296550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.296550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.296550 (E_RNA) where: Base-Base interactions energy: -41.294 where: short stacking energy: -36.267 Base-Backbone interact. energy: -0.570 local terms energy: -54.432868 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -92.895881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.895881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.895881 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.021 local terms energy: -53.156012 where: bonds (distance) C4'-P energy: -5.912 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -11.878 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: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -84.128872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.128872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.128872 (E_RNA) where: Base-Base interactions energy: -31.881 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.082 local terms energy: -52.165484 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -88.086468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.086468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.086468 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.054 local terms energy: -51.473270 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -208.214057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.214057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.214057 (E_RNA) where: Base-Base interactions energy: -137.411 where: short stacking energy: -50.511 Base-Backbone interact. energy: -0.610 local terms energy: -70.193313 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -12.898 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -189.889121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.889121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.889121 (E_RNA) where: Base-Base interactions energy: -117.949 where: short stacking energy: -54.891 Base-Backbone interact. energy: -0.254 local terms energy: -71.686859 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -179.447526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.447526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.447526 (E_RNA) where: Base-Base interactions energy: -109.621 where: short stacking energy: -52.091 Base-Backbone interact. energy: -1.274 local terms energy: -68.552093 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -163.041526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.041526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.041526 (E_RNA) where: Base-Base interactions energy: -93.469 where: short stacking energy: -55.824 Base-Backbone interact. energy: -0.006 local terms energy: -69.566757 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -165.117818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.117818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.117818 (E_RNA) where: Base-Base interactions energy: -96.741 where: short stacking energy: -58.781 Base-Backbone interact. energy: -0.114 local terms energy: -68.262998 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -7.413 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -95.841196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.841196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.841196 (E_RNA) where: Base-Base interactions energy: -43.355 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.209 local terms energy: -52.277303 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -6.722 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -137.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.709476 (E_RNA) where: Base-Base interactions energy: -82.917 where: short stacking energy: -36.731 Base-Backbone interact. energy: -0.145 local terms energy: -54.648414 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -96.659988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.659988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.659988 (E_RNA) where: Base-Base interactions energy: -39.442 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.054 local terms energy: -57.163551 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -83.983187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.983187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.983187 (E_RNA) where: Base-Base interactions energy: -37.871 where: short stacking energy: -28.080 Base-Backbone interact. energy: -0.077 local terms energy: -46.035447 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -76.221549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.221549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.221549 (E_RNA) where: Base-Base interactions energy: -25.200 where: short stacking energy: -25.200 Base-Backbone interact. energy: -0.222 local terms energy: -50.799400 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -189.494617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.494617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.494617 (E_RNA) where: Base-Base interactions energy: -123.652 where: short stacking energy: -59.193 Base-Backbone interact. energy: -0.086 local terms energy: -65.756995 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -14.243 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -210.834722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.834722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.834722 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -54.152 Base-Backbone interact. energy: -1.490 local terms energy: -65.236875 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -3.524 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -181.942006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.942006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.942006 (E_RNA) where: Base-Base interactions energy: -117.068 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.127 local terms energy: -64.746740 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -165.186815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.186815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.186815 (E_RNA) where: Base-Base interactions energy: -91.391 where: short stacking energy: -59.461 Base-Backbone interact. energy: -0.126 local terms energy: -73.669721 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -102.284952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.284952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.284952 (E_RNA) where: Base-Base interactions energy: -39.024 where: short stacking energy: -32.021 Base-Backbone interact. energy: -0.246 local terms energy: -63.014064 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -141.231262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.231262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.231262 (E_RNA) where: Base-Base interactions energy: -80.886 where: short stacking energy: -45.496 Base-Backbone interact. energy: -0.073 local terms energy: -60.272161 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -7.845 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: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -128.662002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.662002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.662002 (E_RNA) where: Base-Base interactions energy: -76.945 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.076 local terms energy: -51.641144 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -87.044683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.044683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.044683 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -34.274 Base-Backbone interact. energy: -0.033 local terms energy: -50.000860 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -5.507 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -91.371613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.371613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.371613 (E_RNA) where: Base-Base interactions energy: -43.997 where: short stacking energy: -26.588 Base-Backbone interact. energy: -0.193 local terms energy: -47.181613 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -6.576 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -80.275431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.275431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.275431 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -27.316 Base-Backbone interact. energy: -0.232 local terms energy: -44.495755 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -7.808 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -198.721997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.721997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.721997 (E_RNA) where: Base-Base interactions energy: -130.416 where: short stacking energy: -49.317 Base-Backbone interact. energy: 0.339 local terms energy: -68.644785 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -180.782387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.782387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.782387 (E_RNA) where: Base-Base interactions energy: -111.210 where: short stacking energy: -50.559 Base-Backbone interact. energy: -0.096 local terms energy: -69.476540 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -192.334589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.334589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.334589 (E_RNA) where: Base-Base interactions energy: -126.743 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.464 local terms energy: -65.128516 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -159.888420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.888420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.888420 (E_RNA) where: Base-Base interactions energy: -98.083 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.048 local terms energy: -61.757536 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -9.301 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -104.698805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.698805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.698805 (E_RNA) where: Base-Base interactions energy: -41.450 where: short stacking energy: -41.191 Base-Backbone interact. energy: -0.141 local terms energy: -63.108008 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -152.155436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.155436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.155436 (E_RNA) where: Base-Base interactions energy: -89.164 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.073 local terms energy: -62.918375 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -9.228 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -97.534891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.534891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.534891 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.131 local terms energy: -60.411085 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -8.201 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -88.756620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.756620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.756620 (E_RNA) where: Base-Base interactions energy: -38.319 where: short stacking energy: -23.069 Base-Backbone interact. energy: -0.092 local terms energy: -50.345997 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -2.562 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -106.974782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.974782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.974782 (E_RNA) where: Base-Base interactions energy: -56.828 where: short stacking energy: -24.005 Base-Backbone interact. energy: -0.029 local terms energy: -50.118398 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -73.220274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.220274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.220274 (E_RNA) where: Base-Base interactions energy: -24.081 where: short stacking energy: -18.333 Base-Backbone interact. energy: -0.024 local terms energy: -49.115692 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -212.380008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.380008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.380008 (E_RNA) where: Base-Base interactions energy: -144.852 where: short stacking energy: -55.232 Base-Backbone interact. energy: 1.074 local terms energy: -68.602103 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -181.971082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.971082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.971082 (E_RNA) where: Base-Base interactions energy: -118.607 where: short stacking energy: -51.659 Base-Backbone interact. energy: -0.269 local terms energy: -63.095491 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -198.256172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.256172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.256172 (E_RNA) where: Base-Base interactions energy: -138.637 where: short stacking energy: -52.110 Base-Backbone interact. energy: 0.186 local terms energy: -59.804911 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -168.204784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.204784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.204784 (E_RNA) where: Base-Base interactions energy: -101.710 where: short stacking energy: -64.946 Base-Backbone interact. energy: -1.366 local terms energy: -65.129053 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.382 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -131.582063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.582063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.582063 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -48.014 Base-Backbone interact. energy: -0.272 local terms energy: -62.620308 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -104.957926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.957926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.957926 (E_RNA) where: Base-Base interactions energy: -49.191 where: short stacking energy: -37.819 Base-Backbone interact. energy: -0.122 local terms energy: -55.645389 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -6.751 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -97.099827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.099827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.099827 (E_RNA) where: Base-Base interactions energy: -36.893 where: short stacking energy: -33.561 Base-Backbone interact. energy: -0.078 local terms energy: -60.129422 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -6.798 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -117.918387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.918387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.918387 (E_RNA) where: Base-Base interactions energy: -70.474 where: short stacking energy: -42.622 Base-Backbone interact. energy: -0.051 local terms energy: -47.393292 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -109.771222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.771222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.771222 (E_RNA) where: Base-Base interactions energy: -57.557 where: short stacking energy: -27.023 Base-Backbone interact. energy: 0.853 local terms energy: -53.067721 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -86.055176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.055176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.055176 (E_RNA) where: Base-Base interactions energy: -40.237 where: short stacking energy: -34.245 Base-Backbone interact. energy: -0.197 local terms energy: -45.621448 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -10.812 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -207.658328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.658328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.658328 (E_RNA) where: Base-Base interactions energy: -142.963 where: short stacking energy: -63.973 Base-Backbone interact. energy: -0.311 local terms energy: -64.383688 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -12.136 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: 63 Temperature: 0.950000 Total energy: -190.780222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.780222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.780222 (E_RNA) where: Base-Base interactions energy: -126.742 where: short stacking energy: -48.954 Base-Backbone interact. energy: 0.963 local terms energy: -65.001155 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -208.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.791393 (E_RNA) where: Base-Base interactions energy: -133.525 where: short stacking energy: -58.007 Base-Backbone interact. energy: 0.719 local terms energy: -75.985881 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -153.674409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.674409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.674409 (E_RNA) where: Base-Base interactions energy: -90.568 where: short stacking energy: -50.402 Base-Backbone interact. energy: -0.721 local terms energy: -62.385505 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -148.636220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.636220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.636220 (E_RNA) where: Base-Base interactions energy: -89.090 where: short stacking energy: -51.133 Base-Backbone interact. energy: -0.145 local terms energy: -59.401095 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -9.203 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -104.907150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.907150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.907150 (E_RNA) where: Base-Base interactions energy: -45.646 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.388 local terms energy: -58.873294 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -112.190013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.190013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.190013 (E_RNA) where: Base-Base interactions energy: -60.546 where: short stacking energy: -36.383 Base-Backbone interact. energy: -0.538 local terms energy: -51.105180 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -7.248 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -133.186971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.186971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.186971 (E_RNA) where: Base-Base interactions energy: -78.105 where: short stacking energy: -37.249 Base-Backbone interact. energy: -0.122 local terms energy: -54.960252 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -100.241929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.241929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.241929 (E_RNA) where: Base-Base interactions energy: -54.001 where: short stacking energy: -28.494 Base-Backbone interact. energy: -1.374 local terms energy: -44.866649 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -9.611 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -84.874119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.874119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.874119 (E_RNA) where: Base-Base interactions energy: -37.215 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.263 local terms energy: -47.396406 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: 0.136 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -204.999373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.999373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.999373 (E_RNA) where: Base-Base interactions energy: -142.651 where: short stacking energy: -54.182 Base-Backbone interact. energy: -0.576 local terms energy: -61.772455 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -193.495902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.495902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.495902 (E_RNA) where: Base-Base interactions energy: -125.509 where: short stacking energy: -53.011 Base-Backbone interact. energy: -0.388 local terms energy: -67.598145 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -187.720652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.720652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.720652 (E_RNA) where: Base-Base interactions energy: -117.715 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.341 local terms energy: -69.664681 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -198.287066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.287066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.287066 (E_RNA) where: Base-Base interactions energy: -138.127 where: short stacking energy: -56.516 Base-Backbone interact. energy: -0.804 local terms energy: -59.356171 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -13.088 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -162.351701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.351701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.351701 (E_RNA) where: Base-Base interactions energy: -100.086 where: short stacking energy: -52.608 Base-Backbone interact. energy: -0.156 local terms energy: -62.109822 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -100.590310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.590310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.590310 (E_RNA) where: Base-Base interactions energy: -47.294 where: short stacking energy: -47.238 Base-Backbone interact. energy: -0.366 local terms energy: -52.931081 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -157.071045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.071045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.071045 (E_RNA) where: Base-Base interactions energy: -96.320 where: short stacking energy: -53.926 Base-Backbone interact. energy: -0.165 local terms energy: -60.586120 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -119.710829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.710829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.710829 (E_RNA) where: Base-Base interactions energy: -69.221 where: short stacking energy: -44.584 Base-Backbone interact. energy: 0.261 local terms energy: -50.751029 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -83.200639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.200639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.200639 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -33.219 Base-Backbone interact. energy: -0.158 local terms energy: -49.083252 where: bonds (distance) C4'-P energy: -8.510 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -7.026 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -74.707096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.707096 (E_RNA) where: Base-Base interactions energy: -19.870 where: short stacking energy: -19.870 Base-Backbone interact. energy: 0.137 local terms energy: -54.974710 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -199.369190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.369190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.369190 (E_RNA) where: Base-Base interactions energy: -125.693 where: short stacking energy: -62.063 Base-Backbone interact. energy: -0.470 local terms energy: -73.206402 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -180.621801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.621801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.621801 (E_RNA) where: Base-Base interactions energy: -119.066 where: short stacking energy: -49.525 Base-Backbone interact. energy: -0.214 local terms energy: -61.340846 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -188.973657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.973657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.973657 (E_RNA) where: Base-Base interactions energy: -128.259 where: short stacking energy: -59.173 Base-Backbone interact. energy: -0.554 local terms energy: -60.160915 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -7.514 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -205.372767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.372767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.372767 (E_RNA) where: Base-Base interactions energy: -139.997 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.056 local terms energy: -65.319533 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -150.365501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.365501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.365501 (E_RNA) where: Base-Base interactions energy: -92.770 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.383 local terms energy: -57.211802 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -2.239 tors. eta vs tors. theta energy: -10.774 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -143.982716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.982716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.982716 (E_RNA) where: Base-Base interactions energy: -88.664 where: short stacking energy: -45.437 Base-Backbone interact. energy: 2.189 local terms energy: -57.508340 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -111.222980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.222980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.222980 (E_RNA) where: Base-Base interactions energy: -50.438 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.170 local terms energy: -60.615232 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -8.825 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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -144.743244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.743244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.743244 (E_RNA) where: Base-Base interactions energy: -88.875 where: short stacking energy: -45.063 Base-Backbone interact. energy: -0.084 local terms energy: -55.784318 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -8.971 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -88.081384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.081384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.081384 (E_RNA) where: Base-Base interactions energy: -26.492 where: short stacking energy: -26.492 Base-Backbone interact. energy: -0.108 local terms energy: -61.481465 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -87.401220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.401220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.401220 (E_RNA) where: Base-Base interactions energy: -37.665 where: short stacking energy: -16.965 Base-Backbone interact. energy: 0.111 local terms energy: -49.846885 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -3.588 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -188.807654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.807654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.807654 (E_RNA) where: Base-Base interactions energy: -124.156 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.233 local terms energy: -64.418270 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -203.555354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.555354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.555354 (E_RNA) where: Base-Base interactions energy: -134.586 where: short stacking energy: -64.826 Base-Backbone interact. energy: 0.014 local terms energy: -68.983015 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -221.300997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.300997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.300997 (E_RNA) where: Base-Base interactions energy: -148.258 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.015 local terms energy: -73.027538 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -16.689 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -193.571397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.571397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.571397 (E_RNA) where: Base-Base interactions energy: -131.354 where: short stacking energy: -56.275 Base-Backbone interact. energy: -0.132 local terms energy: -62.085060 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -167.704802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.704802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.704802 (E_RNA) where: Base-Base interactions energy: -98.466 where: short stacking energy: -64.277 Base-Backbone interact. energy: -0.007 local terms energy: -69.231837 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -155.638419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.638419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.638419 (E_RNA) where: Base-Base interactions energy: -92.244 where: short stacking energy: -58.216 Base-Backbone interact. energy: 1.340 local terms energy: -64.734787 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -171.605944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.605944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.605944 (E_RNA) where: Base-Base interactions energy: -113.647 where: short stacking energy: -53.086 Base-Backbone interact. energy: -0.315 local terms energy: -57.643586 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -94.623220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.623220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.623220 (E_RNA) where: Base-Base interactions energy: -45.854 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.115 local terms energy: -48.653910 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -81.654485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.654485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.654485 (E_RNA) where: Base-Base interactions energy: -28.892 where: short stacking energy: -28.892 Base-Backbone interact. energy: -0.159 local terms energy: -52.602896 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -79.915481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.915481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.915481 (E_RNA) where: Base-Base interactions energy: -32.330 where: short stacking energy: -25.973 Base-Backbone interact. energy: -0.145 local terms energy: -47.439781 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.493 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -192.453533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.453533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.453533 (E_RNA) where: Base-Base interactions energy: -124.062 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.139 local terms energy: -68.252652 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -9.220 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -222.821259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.821259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.821259 (E_RNA) where: Base-Base interactions energy: -150.759 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.002 local terms energy: -72.060555 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -190.016678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.016678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.016678 (E_RNA) where: Base-Base interactions energy: -128.960 where: short stacking energy: -53.738 Base-Backbone interact. energy: -0.322 local terms energy: -60.735315 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -181.327669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.327669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.327669 (E_RNA) where: Base-Base interactions energy: -120.299 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.411 local terms energy: -60.618259 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -9.719 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -143.844160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.844160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.844160 (E_RNA) where: Base-Base interactions energy: -75.870 where: short stacking energy: -48.393 Base-Backbone interact. energy: -0.054 local terms energy: -67.919901 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -180.553718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.553718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.553718 (E_RNA) where: Base-Base interactions energy: -114.923 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.073 local terms energy: -65.557691 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -135.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.888848 (E_RNA) where: Base-Base interactions energy: -81.149 where: short stacking energy: -46.250 Base-Backbone interact. energy: -0.681 local terms energy: -54.058916 where: bonds (distance) C4'-P energy: -9.426 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -97.553977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.553977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.553977 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -33.871 Base-Backbone interact. energy: -0.033 local terms energy: -63.650307 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -5.211 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -107.498005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.498005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.498005 (E_RNA) where: Base-Base interactions energy: -55.202 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.059 local terms energy: -52.236877 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -7.796 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -84.071236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.071236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.071236 (E_RNA) where: Base-Base interactions energy: -36.212 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.017 local terms energy: -47.842097 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -6.724 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: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -209.892537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.892537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.892537 (E_RNA) where: Base-Base interactions energy: -141.246 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.716 local terms energy: -67.930436 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -186.744866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.744866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.744866 (E_RNA) where: Base-Base interactions energy: -116.679 where: short stacking energy: -55.955 Base-Backbone interact. energy: 0.095 local terms energy: -70.160244 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -184.026378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.026378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.026378 (E_RNA) where: Base-Base interactions energy: -122.941 where: short stacking energy: -58.329 Base-Backbone interact. energy: 0.185 local terms energy: -61.269652 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -14.312 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -193.086546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.086546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.086546 (E_RNA) where: Base-Base interactions energy: -126.853 where: short stacking energy: -54.940 Base-Backbone interact. energy: -0.121 local terms energy: -66.112390 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -13.351 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: 68 Temperature: 1.100000 Total energy: -204.868704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.868704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.868704 (E_RNA) where: Base-Base interactions energy: -137.243 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.094 local terms energy: -67.532159 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -10.087 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -162.304414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.304414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.304414 (E_RNA) where: Base-Base interactions energy: -104.133 where: short stacking energy: -46.014 Base-Backbone interact. energy: -0.290 local terms energy: -57.881095 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -5.430 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -87.226631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.226631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.226631 (E_RNA) where: Base-Base interactions energy: -44.670 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.109 local terms energy: -42.447690 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -6.732 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -128.211441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.211441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.211441 (E_RNA) where: Base-Base interactions energy: -76.185 where: short stacking energy: -43.553 Base-Backbone interact. energy: 1.003 local terms energy: -53.029387 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -95.163573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.163573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.163573 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -42.597 Base-Backbone interact. energy: -0.016 local terms energy: -50.046848 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -83.883187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.883187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.883187 (E_RNA) where: Base-Base interactions energy: -35.204 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.202 local terms energy: -48.476917 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -222.869184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.869184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869184 (E_RNA) where: Base-Base interactions energy: -146.223 where: short stacking energy: -64.064 Base-Backbone interact. energy: 1.006 local terms energy: -77.652627 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -206.442991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.442991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.442991 (E_RNA) where: Base-Base interactions energy: -132.214 where: short stacking energy: -58.561 Base-Backbone interact. energy: -0.264 local terms energy: -73.965293 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -13.168 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -174.088567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.088567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.088567 (E_RNA) where: Base-Base interactions energy: -118.304 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.103 local terms energy: -55.681475 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -195.784071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.784071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.784071 (E_RNA) where: Base-Base interactions energy: -131.917 where: short stacking energy: -55.154 Base-Backbone interact. energy: -0.119 local terms energy: -63.748733 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -193.231299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.231299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.231299 (E_RNA) where: Base-Base interactions energy: -128.779 where: short stacking energy: -54.820 Base-Backbone interact. energy: -1.543 local terms energy: -62.909141 where: bonds (distance) C4'-P energy: -9.338 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -14.350 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -140.451536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.451536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.451536 (E_RNA) where: Base-Base interactions energy: -88.690 where: short stacking energy: -39.639 Base-Backbone interact. energy: -1.210 local terms energy: -50.551662 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -91.316526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.316526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.316526 (E_RNA) where: Base-Base interactions energy: -35.289 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.471 local terms energy: -55.556130 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -4.625 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -144.233464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.233464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.233464 (E_RNA) where: Base-Base interactions energy: -89.349 where: short stacking energy: -45.039 Base-Backbone interact. energy: 2.854 local terms energy: -57.738224 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.064 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: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -86.374630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.374630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.374630 (E_RNA) where: Base-Base interactions energy: -29.338 where: short stacking energy: -25.965 Base-Backbone interact. energy: -0.126 local terms energy: -56.911129 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -5.956 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: 69 Temperature: 1.350000 Total energy: -89.221485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.221485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.221485 (E_RNA) where: Base-Base interactions energy: -47.118 where: short stacking energy: -33.362 Base-Backbone interact. energy: -0.026 local terms energy: -42.078282 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -0.235 tors. eta vs tors. theta energy: -0.522 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: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -224.316373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.316373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.316373 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -69.312 Base-Backbone interact. energy: -0.008 local terms energy: -74.765653 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -19.843 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -208.649901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.649901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.649901 (E_RNA) where: Base-Base interactions energy: -137.607 where: short stacking energy: -54.232 Base-Backbone interact. energy: 0.017 local terms energy: -71.060306 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -193.644850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.644850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.644850 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -59.484 Base-Backbone interact. energy: 0.234 local terms energy: -58.683206 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -8.381 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: 70 Temperature: 1.050000 Total energy: -163.211884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.211884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.211884 (E_RNA) where: Base-Base interactions energy: -97.407 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.026 local terms energy: -65.778560 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -178.059397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.059397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.059397 (E_RNA) where: Base-Base interactions energy: -108.470 where: short stacking energy: -55.901 Base-Backbone interact. energy: -2.052 local terms energy: -67.538042 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -8.255 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -133.184420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.184420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.184420 (E_RNA) where: Base-Base interactions energy: -75.311 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.492 local terms energy: -57.381088 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -10.469 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -147.317262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.317262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.317262 (E_RNA) where: Base-Base interactions energy: -83.388 where: short stacking energy: -36.785 Base-Backbone interact. energy: -0.342 local terms energy: -63.587178 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -7.208 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -96.601606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.601606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.601606 (E_RNA) where: Base-Base interactions energy: -43.570 where: short stacking energy: -42.063 Base-Backbone interact. energy: -0.062 local terms energy: -52.969297 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -4.139 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -91.042081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.042081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.042081 (E_RNA) where: Base-Base interactions energy: -43.696 where: short stacking energy: -43.696 Base-Backbone interact. energy: 1.447 local terms energy: -48.792737 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -6.698 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -82.776810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.776810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.776810 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -34.675 Base-Backbone interact. energy: -0.017 local terms energy: -46.841077 where: bonds (distance) C4'-P energy: -8.523 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -225.128329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.128329 (E_RNA) where: Base-Base interactions energy: -146.078 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.002 local terms energy: -79.048830 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -189.921658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.921658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.921658 (E_RNA) where: Base-Base interactions energy: -127.073 where: short stacking energy: -56.325 Base-Backbone interact. energy: 1.352 local terms energy: -64.200352 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -210.198351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.198351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.198351 (E_RNA) where: Base-Base interactions energy: -133.393 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.113 local terms energy: -76.692838 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -17.899 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: 71 Temperature: 1.050000 Total energy: -164.619908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.619908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.619908 (E_RNA) where: Base-Base interactions energy: -98.757 where: short stacking energy: -44.579 Base-Backbone interact. energy: -0.169 local terms energy: -65.694125 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -161.748334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.748334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.748334 (E_RNA) where: Base-Base interactions energy: -93.178 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.162 local terms energy: -68.408131 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -137.089711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.089711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.089711 (E_RNA) where: Base-Base interactions energy: -79.787 where: short stacking energy: -42.952 Base-Backbone interact. energy: -0.902 local terms energy: -56.400888 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -145.595943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.595943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.595943 (E_RNA) where: Base-Base interactions energy: -89.581 where: short stacking energy: -48.459 Base-Backbone interact. energy: -0.050 local terms energy: -55.965783 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -6.092 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -8.782 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -82.426871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.426871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.426871 (E_RNA) where: Base-Base interactions energy: -35.062 where: short stacking energy: -24.493 Base-Backbone interact. energy: -0.417 local terms energy: -46.948312 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -81.495754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.495754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.495754 (E_RNA) where: Base-Base interactions energy: -37.507 where: short stacking energy: -22.314 Base-Backbone interact. energy: -0.129 local terms energy: -43.859709 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -9.803 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -77.220170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.220170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.220170 (E_RNA) where: Base-Base interactions energy: -29.001 where: short stacking energy: -29.001 Base-Backbone interact. energy: -2.402 local terms energy: -45.817176 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -202.620723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.620723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.620723 (E_RNA) where: Base-Base interactions energy: -137.740 where: short stacking energy: -58.227 Base-Backbone interact. energy: 0.286 local terms energy: -65.166419 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -215.688385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.688385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.688385 (E_RNA) where: Base-Base interactions energy: -148.089 where: short stacking energy: -66.539 Base-Backbone interact. energy: -0.119 local terms energy: -67.480442 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -17.003 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -199.460052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.460052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.460052 (E_RNA) where: Base-Base interactions energy: -138.110 where: short stacking energy: -62.031 Base-Backbone interact. energy: 0.623 local terms energy: -61.973154 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -14.669 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: 72 Temperature: 1.050000 Total energy: -181.693875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.693875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.693875 (E_RNA) where: Base-Base interactions energy: -111.674 where: short stacking energy: -48.153 Base-Backbone interact. energy: -1.581 local terms energy: -68.438732 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -164.191460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.191460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.191460 (E_RNA) where: Base-Base interactions energy: -96.575 where: short stacking energy: -51.164 Base-Backbone interact. energy: -0.443 local terms energy: -67.173521 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -10.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -176.356474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.356474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.356474 (E_RNA) where: Base-Base interactions energy: -111.325 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.121 local terms energy: -64.910324 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -153.490695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.490695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.490695 (E_RNA) where: Base-Base interactions energy: -94.188 where: short stacking energy: -36.329 Base-Backbone interact. energy: -0.066 local terms energy: -59.237218 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -110.686081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.686081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.686081 (E_RNA) where: Base-Base interactions energy: -59.939 where: short stacking energy: -31.440 Base-Backbone interact. energy: -0.097 local terms energy: -50.650157 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -5.711 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -86.677510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.677510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.677510 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.415 local terms energy: -50.361192 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -4.194 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -95.120075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.120075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.120075 (E_RNA) where: Base-Base interactions energy: -47.736 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.169 local terms energy: -47.214751 where: bonds (distance) C4'-P energy: -7.694 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -201.828654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.828654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.828654 (E_RNA) where: Base-Base interactions energy: -133.843 where: short stacking energy: -58.783 Base-Backbone interact. energy: 0.499 local terms energy: -68.484106 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -12.935 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: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -204.931253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.931253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.931253 (E_RNA) where: Base-Base interactions energy: -144.234 where: short stacking energy: -60.880 Base-Backbone interact. energy: -0.126 local terms energy: -60.572086 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -208.964124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.964124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.964124 (E_RNA) where: Base-Base interactions energy: -136.072 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.013 local terms energy: -72.879272 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -157.294544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.294544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.294544 (E_RNA) where: Base-Base interactions energy: -95.605 where: short stacking energy: -47.294 Base-Backbone interact. energy: -0.092 local terms energy: -61.597736 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -167.416124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.416124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.416124 (E_RNA) where: Base-Base interactions energy: -101.693 where: short stacking energy: -53.543 Base-Backbone interact. energy: -1.859 local terms energy: -63.863500 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -143.911443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.911443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.911443 (E_RNA) where: Base-Base interactions energy: -90.267 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.081 local terms energy: -53.563220 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -134.805538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.805538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.805538 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -36.011 Base-Backbone interact. energy: -0.439 local terms energy: -63.643481 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -94.781236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.781236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.781236 (E_RNA) where: Base-Base interactions energy: -38.023 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.017 local terms energy: -56.741361 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -7.080 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -102.528771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.528771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.528771 (E_RNA) where: Base-Base interactions energy: -55.199 where: short stacking energy: -37.301 Base-Backbone interact. energy: -0.425 local terms energy: -46.905599 where: bonds (distance) C4'-P energy: -5.674 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -7.858 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: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -89.726960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.726960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.726960 (E_RNA) where: Base-Base interactions energy: -40.068 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.142 local terms energy: -49.516594 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -194.121448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.121448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.121448 (E_RNA) where: Base-Base interactions energy: -129.621 where: short stacking energy: -57.330 Base-Backbone interact. energy: -1.650 local terms energy: -62.849911 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -201.211486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.211486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.211486 (E_RNA) where: Base-Base interactions energy: -139.418 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.249 local terms energy: -61.544042 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -210.297430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.297430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.297430 (E_RNA) where: Base-Base interactions energy: -138.973 where: short stacking energy: -54.106 Base-Backbone interact. energy: 0.130 local terms energy: -71.454426 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -181.447833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.447833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.447833 (E_RNA) where: Base-Base interactions energy: -115.199 where: short stacking energy: -53.639 Base-Backbone interact. energy: -0.263 local terms energy: -65.985712 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -9.060 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -166.926772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.926772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.926772 (E_RNA) where: Base-Base interactions energy: -108.660 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.026 local terms energy: -58.240763 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -10.283 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -144.361958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.361958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.361958 (E_RNA) where: Base-Base interactions energy: -88.625 where: short stacking energy: -49.845 Base-Backbone interact. energy: -0.255 local terms energy: -55.482277 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -11.781 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -103.283588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.283588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.283588 (E_RNA) where: Base-Base interactions energy: -50.296 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.017 local terms energy: -52.970520 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -8.970 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -87.954080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.954080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.954080 (E_RNA) where: Base-Base interactions energy: -28.601 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.054 local terms energy: -59.298974 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -9.554 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -98.087148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.087148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.087148 (E_RNA) where: Base-Base interactions energy: -42.394 where: short stacking energy: -29.644 Base-Backbone interact. energy: -0.657 local terms energy: -55.036330 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -11.503 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: 74 Temperature: 1.350000 Total energy: -86.121127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.121127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.121127 (E_RNA) where: Base-Base interactions energy: -28.746 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.001 local terms energy: -57.374558 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -216.278756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.278756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.278756 (E_RNA) where: Base-Base interactions energy: -141.917 where: short stacking energy: -74.097 Base-Backbone interact. energy: -0.153 local terms energy: -74.208470 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -18.341 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -218.300519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.300519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.300519 (E_RNA) where: Base-Base interactions energy: -142.335 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.469 local terms energy: -75.496231 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -20.084 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -199.799294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.799294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.799294 (E_RNA) where: Base-Base interactions energy: -138.163 where: short stacking energy: -55.668 Base-Backbone interact. energy: -0.187 local terms energy: -61.449638 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -156.958406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.958406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.958406 (E_RNA) where: Base-Base interactions energy: -92.329 where: short stacking energy: -40.561 Base-Backbone interact. energy: -0.170 local terms energy: -64.460105 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -8.323 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -151.779531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.779531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.779531 (E_RNA) where: Base-Base interactions energy: -83.166 where: short stacking energy: -46.455 Base-Backbone interact. energy: -0.030 local terms energy: -68.583503 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -148.760900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.760900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.760900 (E_RNA) where: Base-Base interactions energy: -93.333 where: short stacking energy: -46.342 Base-Backbone interact. energy: -0.307 local terms energy: -55.120396 where: bonds (distance) C4'-P energy: -8.655 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -7.497 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -90.116410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.116410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.116410 (E_RNA) where: Base-Base interactions energy: -36.198 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.135 local terms energy: -53.783518 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -87.136607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136607 (E_RNA) where: Base-Base interactions energy: -35.179 where: short stacking energy: -34.720 Base-Backbone interact. energy: -0.044 local terms energy: -51.912851 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -10.923 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -98.640133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.640133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.640133 (E_RNA) where: Base-Base interactions energy: -40.046 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.050 local terms energy: -58.544284 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -86.805940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.805940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.805940 (E_RNA) where: Base-Base interactions energy: -44.385 where: short stacking energy: -15.659 Base-Backbone interact. energy: 0.046 local terms energy: -42.466591 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -2.326 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -218.709130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.709130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.709130 (E_RNA) where: Base-Base interactions energy: -144.543 where: short stacking energy: -71.422 Base-Backbone interact. energy: -0.000 local terms energy: -74.165935 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -204.749446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.749446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.749446 (E_RNA) where: Base-Base interactions energy: -135.040 where: short stacking energy: -65.418 Base-Backbone interact. energy: -0.031 local terms energy: -69.678777 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -208.060216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.060216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.060216 (E_RNA) where: Base-Base interactions energy: -144.532 where: short stacking energy: -56.868 Base-Backbone interact. energy: 0.333 local terms energy: -63.860868 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -168.409824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.409824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.409824 (E_RNA) where: Base-Base interactions energy: -105.413 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.218 local terms energy: -62.778385 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -168.023910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.023910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.023910 (E_RNA) where: Base-Base interactions energy: -101.901 where: short stacking energy: -57.506 Base-Backbone interact. energy: -0.320 local terms energy: -65.802727 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -157.643054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.643054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.643054 (E_RNA) where: Base-Base interactions energy: -92.477 where: short stacking energy: -50.461 Base-Backbone interact. energy: -0.089 local terms energy: -65.076999 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -94.129449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.129449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.129449 (E_RNA) where: Base-Base interactions energy: -35.393 where: short stacking energy: -35.106 Base-Backbone interact. energy: -0.014 local terms energy: -58.723073 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -10.918 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -94.422025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.422025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.422025 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -33.275 Base-Backbone interact. energy: -0.123 local terms energy: -52.313225 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -115.668416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.668416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.668416 (E_RNA) where: Base-Base interactions energy: -66.158 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.482 local terms energy: -49.028361 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -79.107986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.107986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.107986 (E_RNA) where: Base-Base interactions energy: -32.274 where: short stacking energy: -30.042 Base-Backbone interact. energy: -0.039 local terms energy: -46.794880 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -2.286 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: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -219.495468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.495468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.495468 (E_RNA) where: Base-Base interactions energy: -143.645 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.002 local terms energy: -75.847902 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -20.066 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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -198.317932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.317932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.317932 (E_RNA) where: Base-Base interactions energy: -138.640 where: short stacking energy: -59.279 Base-Backbone interact. energy: 0.091 local terms energy: -59.769319 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -11.862 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -209.161904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.161904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.161904 (E_RNA) where: Base-Base interactions energy: -147.655 where: short stacking energy: -73.231 Base-Backbone interact. energy: -0.117 local terms energy: -61.389974 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -155.728596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.728596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.728596 (E_RNA) where: Base-Base interactions energy: -90.548 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.873 local terms energy: -64.307528 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -163.968195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.968195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.968195 (E_RNA) where: Base-Base interactions energy: -100.319 where: short stacking energy: -55.158 Base-Backbone interact. energy: -1.663 local terms energy: -61.986315 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -138.307727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.307727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.307727 (E_RNA) where: Base-Base interactions energy: -82.353 where: short stacking energy: -48.867 Base-Backbone interact. energy: -0.276 local terms energy: -55.679289 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -96.109689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109689 (E_RNA) where: Base-Base interactions energy: -54.901 where: short stacking energy: -45.507 Base-Backbone interact. energy: -0.510 local terms energy: -40.699086 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -8.369 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -6.870 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: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -85.895378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.895378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.895378 (E_RNA) where: Base-Base interactions energy: -34.319 where: short stacking energy: -34.319 Base-Backbone interact. energy: -0.128 local terms energy: -51.447839 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -76.514624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.514624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.514624 (E_RNA) where: Base-Base interactions energy: -30.334 where: short stacking energy: -29.925 Base-Backbone interact. energy: 0.062 local terms energy: -46.243101 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -8.126 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: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -81.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.591945 (E_RNA) where: Base-Base interactions energy: -35.012 where: short stacking energy: -33.240 Base-Backbone interact. energy: 1.411 local terms energy: -47.990354 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -10.204 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -217.225687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.225687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.225687 (E_RNA) where: Base-Base interactions energy: -145.941 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.093 local terms energy: -71.191459 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -209.861160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.861160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.861160 (E_RNA) where: Base-Base interactions energy: -134.103 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.214 local terms energy: -75.543729 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -222.892666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.892666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.892666 (E_RNA) where: Base-Base interactions energy: -145.132 where: short stacking energy: -74.878 Base-Backbone interact. energy: -0.002 local terms energy: -77.758613 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -161.496277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.496277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.496277 (E_RNA) where: Base-Base interactions energy: -99.145 where: short stacking energy: -55.215 Base-Backbone interact. energy: -0.007 local terms energy: -62.343766 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -162.066568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.066568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.066568 (E_RNA) where: Base-Base interactions energy: -96.248 where: short stacking energy: -57.829 Base-Backbone interact. energy: -0.005 local terms energy: -65.813607 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -13.620 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -132.756802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.756802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.756802 (E_RNA) where: Base-Base interactions energy: -81.632 where: short stacking energy: -32.590 Base-Backbone interact. energy: 0.518 local terms energy: -51.642327 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -104.849980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.849980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.849980 (E_RNA) where: Base-Base interactions energy: -56.424 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.020 local terms energy: -48.406084 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -90.330003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.330003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.330003 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.142 local terms energy: -53.140080 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -4.920 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -87.417744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.417744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.417744 (E_RNA) where: Base-Base interactions energy: -41.227 where: short stacking energy: -32.853 Base-Backbone interact. energy: -0.133 local terms energy: -46.057913 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -9.254 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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -91.707411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.707411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.707411 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -26.316 Base-Backbone interact. energy: -0.045 local terms energy: -52.249666 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -226.349946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.349946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.349946 (E_RNA) where: Base-Base interactions energy: -152.778 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.001 local terms energy: -73.570384 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -218.162255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.162255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.162255 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -63.727 Base-Backbone interact. energy: -0.756 local terms energy: -72.415053 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -210.336810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.336810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.336810 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -53.998 Base-Backbone interact. energy: -0.307 local terms energy: -66.177212 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -160.850797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.850797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.850797 (E_RNA) where: Base-Base interactions energy: -98.374 where: short stacking energy: -50.464 Base-Backbone interact. energy: -0.036 local terms energy: -62.440822 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -12.489 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -139.352875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.352875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.352875 (E_RNA) where: Base-Base interactions energy: -84.885 where: short stacking energy: -45.330 Base-Backbone interact. energy: -1.383 local terms energy: -53.084417 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -159.294763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.294763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.294763 (E_RNA) where: Base-Base interactions energy: -93.764 where: short stacking energy: -43.158 Base-Backbone interact. energy: -0.595 local terms energy: -64.935656 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -7.685 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -110.976034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.976034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.976034 (E_RNA) where: Base-Base interactions energy: -50.385 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.089 local terms energy: -60.502035 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -9.913 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -85.413280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.413280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.413280 (E_RNA) where: Base-Base interactions energy: -34.278 where: short stacking energy: -17.746 Base-Backbone interact. energy: -0.180 local terms energy: -50.955415 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -71.560088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.560088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.560088 (E_RNA) where: Base-Base interactions energy: -24.668 where: short stacking energy: -24.668 Base-Backbone interact. energy: -0.234 local terms energy: -46.658314 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -3.199 tors. eta vs tors. theta energy: -4.221 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -88.782212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.782212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.782212 (E_RNA) where: Base-Base interactions energy: -36.113 where: short stacking energy: -36.113 Base-Backbone interact. energy: 0.460 local terms energy: -53.128375 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -225.809822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.809822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.809822 (E_RNA) where: Base-Base interactions energy: -153.244 where: short stacking energy: -72.775 Base-Backbone interact. energy: -0.509 local terms energy: -72.056429 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -18.477 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -212.046297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.046297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.046297 (E_RNA) where: Base-Base interactions energy: -141.117 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.001 local terms energy: -70.928193 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -184.457467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.457467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.457467 (E_RNA) where: Base-Base interactions energy: -112.537 where: short stacking energy: -66.317 Base-Backbone interact. energy: 0.385 local terms energy: -72.305981 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -198.732229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.732229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.732229 (E_RNA) where: Base-Base interactions energy: -136.944 where: short stacking energy: -56.473 Base-Backbone interact. energy: -0.155 local terms energy: -61.632899 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: 1.441 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -155.803921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.803921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.803921 (E_RNA) where: Base-Base interactions energy: -86.931 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.647 local terms energy: -68.225688 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -133.982678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.982678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.982678 (E_RNA) where: Base-Base interactions energy: -70.845 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.018 local terms energy: -63.119342 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -101.145375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.145375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.145375 (E_RNA) where: Base-Base interactions energy: -53.048 where: short stacking energy: -22.437 Base-Backbone interact. energy: 0.485 local terms energy: -48.582297 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -81.134497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.134497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.134497 (E_RNA) where: Base-Base interactions energy: -37.547 where: short stacking energy: -25.653 Base-Backbone interact. energy: -0.491 local terms energy: -43.097031 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: 1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -98.538923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.538923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.538923 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -48.535 Base-Backbone interact. energy: -0.073 local terms energy: -47.030082 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -73.053075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.053075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.053075 (E_RNA) where: Base-Base interactions energy: -26.702 where: short stacking energy: -25.827 Base-Backbone interact. energy: -0.593 local terms energy: -45.758472 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -6.026 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -225.412990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.412990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.412990 (E_RNA) where: Base-Base interactions energy: -152.806 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.533 local terms energy: -72.073291 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -225.629383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.629383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.629383 (E_RNA) where: Base-Base interactions energy: -144.609 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.001 local terms energy: -81.019318 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.656 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -171.773640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.773640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.773640 (E_RNA) where: Base-Base interactions energy: -97.916 where: short stacking energy: -55.350 Base-Backbone interact. energy: -0.057 local terms energy: -73.800780 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -181.321380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.321380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.321380 (E_RNA) where: Base-Base interactions energy: -122.762 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.316 local terms energy: -58.243259 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -12.306 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: 81 Temperature: 1.100000 Total energy: -151.765779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.765779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.765779 (E_RNA) where: Base-Base interactions energy: -98.761 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.317 local terms energy: -52.687713 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -10.279 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -109.141726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.141726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.141726 (E_RNA) where: Base-Base interactions energy: -53.339 where: short stacking energy: -32.885 Base-Backbone interact. energy: -0.103 local terms energy: -55.699582 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -121.507572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.507572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.507572 (E_RNA) where: Base-Base interactions energy: -68.085 where: short stacking energy: -29.038 Base-Backbone interact. energy: -0.860 local terms energy: -52.562863 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -86.163876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.163876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.163876 (E_RNA) where: Base-Base interactions energy: -30.811 where: short stacking energy: -30.811 Base-Backbone interact. energy: -0.131 local terms energy: -55.221603 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -5.373 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -87.023274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.023274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.023274 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -43.748 Base-Backbone interact. energy: -0.031 local terms energy: -43.244119 where: bonds (distance) C4'-P energy: -7.648 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -89.090209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.090209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.090209 (E_RNA) where: Base-Base interactions energy: -37.746 where: short stacking energy: -29.155 Base-Backbone interact. energy: -0.031 local terms energy: -51.313302 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -5.069 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -226.009780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.009780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.009780 (E_RNA) where: Base-Base interactions energy: -158.739 where: short stacking energy: -67.122 Base-Backbone interact. energy: -0.003 local terms energy: -67.267808 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -215.426644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.426644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.426644 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -75.055 Base-Backbone interact. energy: -0.019 local terms energy: -73.079192 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -205.761156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.761156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.761156 (E_RNA) where: Base-Base interactions energy: -135.177 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.562 local terms energy: -70.021498 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -19.405 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -179.066065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.066065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.066065 (E_RNA) where: Base-Base interactions energy: -111.403 where: short stacking energy: -48.621 Base-Backbone interact. energy: -0.252 local terms energy: -67.410919 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -100.594411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.594411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.594411 (E_RNA) where: Base-Base interactions energy: -46.601 where: short stacking energy: -38.361 Base-Backbone interact. energy: -0.118 local terms energy: -53.875491 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -10.319 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: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -145.307042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.307042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.307042 (E_RNA) where: Base-Base interactions energy: -86.957 where: short stacking energy: -45.950 Base-Backbone interact. energy: -0.248 local terms energy: -58.101461 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -151.122797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.122797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.122797 (E_RNA) where: Base-Base interactions energy: -96.030 where: short stacking energy: -44.920 Base-Backbone interact. energy: 0.033 local terms energy: -55.125615 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -11.478 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: 82 Temperature: 1.250000 Total energy: -100.197173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.197173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.197173 (E_RNA) where: Base-Base interactions energy: -47.167 where: short stacking energy: -21.616 Base-Backbone interact. energy: -0.851 local terms energy: -52.179776 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -8.801 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -74.576506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.576506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.576506 (E_RNA) where: Base-Base interactions energy: -23.218 where: short stacking energy: -20.724 Base-Backbone interact. energy: 0.958 local terms energy: -52.316183 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -71.499063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.499063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.499063 (E_RNA) where: Base-Base interactions energy: -18.530 where: short stacking energy: -17.141 Base-Backbone interact. energy: -0.311 local terms energy: -52.658302 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -225.982749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.982749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.982749 (E_RNA) where: Base-Base interactions energy: -154.175 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.013 local terms energy: -71.794609 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -223.945437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.945437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.945437 (E_RNA) where: Base-Base interactions energy: -154.774 where: short stacking energy: -70.432 Base-Backbone interact. energy: -0.001 local terms energy: -69.170503 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -202.697993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.697993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.697993 (E_RNA) where: Base-Base interactions energy: -133.586 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.068 local terms energy: -69.043958 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -179.382392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.382392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.382392 (E_RNA) where: Base-Base interactions energy: -113.173 where: short stacking energy: -59.608 Base-Backbone interact. energy: -0.157 local terms energy: -66.052531 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -15.214 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -126.510112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.510112 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -38.750 Base-Backbone interact. energy: 0.767 local terms energy: -55.542681 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -8.159 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -161.644855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.644855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.644855 (E_RNA) where: Base-Base interactions energy: -104.117 where: short stacking energy: -54.237 Base-Backbone interact. energy: -0.083 local terms energy: -57.445008 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -153.977940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.977940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.977940 (E_RNA) where: Base-Base interactions energy: -89.099 where: short stacking energy: -42.379 Base-Backbone interact. energy: -0.083 local terms energy: -64.795896 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -98.744080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.744080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.744080 (E_RNA) where: Base-Base interactions energy: -51.270 where: short stacking energy: -26.268 Base-Backbone interact. energy: -0.026 local terms energy: -47.447653 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -86.723879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.723879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.723879 (E_RNA) where: Base-Base interactions energy: -31.009 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.169 local terms energy: -55.546313 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -81.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.218137 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -40.626 Base-Backbone interact. energy: -0.192 local terms energy: -40.400029 where: bonds (distance) C4'-P energy: -8.109 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -225.331290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.331290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.331290 (E_RNA) where: Base-Base interactions energy: -143.884 where: short stacking energy: -67.727 Base-Backbone interact. energy: -0.000 local terms energy: -81.446895 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -215.804957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.804957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.804957 (E_RNA) where: Base-Base interactions energy: -143.753 where: short stacking energy: -70.512 Base-Backbone interact. energy: 0.067 local terms energy: -72.118595 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -199.373936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.373936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.373936 (E_RNA) where: Base-Base interactions energy: -128.509 where: short stacking energy: -66.948 Base-Backbone interact. energy: -0.119 local terms energy: -70.745264 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -17.224 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -206.315806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.315806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.315806 (E_RNA) where: Base-Base interactions energy: -131.498 where: short stacking energy: -58.241 Base-Backbone interact. energy: -0.000 local terms energy: -74.817245 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -16.460 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: 84 Temperature: 1.100000 Total energy: -163.138382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.138382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.138382 (E_RNA) where: Base-Base interactions energy: -98.502 where: short stacking energy: -45.930 Base-Backbone interact. energy: -0.125 local terms energy: -64.511230 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -137.838845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.838845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.838845 (E_RNA) where: Base-Base interactions energy: -84.049 where: short stacking energy: -44.295 Base-Backbone interact. energy: -0.474 local terms energy: -53.315911 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -144.897299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.897299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.897299 (E_RNA) where: Base-Base interactions energy: -90.805 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.625 local terms energy: -53.466626 where: bonds (distance) C4'-P energy: -9.181 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -9.689 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -105.413682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.413682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.413682 (E_RNA) where: Base-Base interactions energy: -49.149 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.200 local terms energy: -56.065019 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -8.200 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -80.082608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.082608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.082608 (E_RNA) where: Base-Base interactions energy: -30.078 where: short stacking energy: -26.218 Base-Backbone interact. energy: -0.259 local terms energy: -49.745152 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -84.401383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.401383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.401383 (E_RNA) where: Base-Base interactions energy: -25.901 where: short stacking energy: -25.901 Base-Backbone interact. energy: -0.023 local terms energy: -58.477749 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -227.212509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.212509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.212509 (E_RNA) where: Base-Base interactions energy: -149.946 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.114 local terms energy: -77.152399 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -21.651 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -205.804814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.804814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.804814 (E_RNA) where: Base-Base interactions energy: -136.075 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.417 local terms energy: -69.313508 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -216.127202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.127202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.127202 (E_RNA) where: Base-Base interactions energy: -143.231 where: short stacking energy: -62.970 Base-Backbone interact. energy: -0.022 local terms energy: -72.874723 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -200.524624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.524624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.524624 (E_RNA) where: Base-Base interactions energy: -126.444 where: short stacking energy: -57.640 Base-Backbone interact. energy: -1.049 local terms energy: -73.031586 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -160.445120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.445120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.445120 (E_RNA) where: Base-Base interactions energy: -102.083 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.032 local terms energy: -58.329503 where: bonds (distance) C4'-P energy: -7.411 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -140.598734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.598734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.598734 (E_RNA) where: Base-Base interactions energy: -81.854 where: short stacking energy: -48.948 Base-Backbone interact. energy: -0.550 local terms energy: -58.194767 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -3.395 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -150.936194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.936194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.936194 (E_RNA) where: Base-Base interactions energy: -87.823 where: short stacking energy: -49.174 Base-Backbone interact. energy: -0.035 local terms energy: -63.078079 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -93.569989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.569989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.569989 (E_RNA) where: Base-Base interactions energy: -43.343 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.054 local terms energy: -50.172607 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -93.947092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.947092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.947092 (E_RNA) where: Base-Base interactions energy: -58.148 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.934 local terms energy: -34.865158 where: bonds (distance) C4'-P energy: -3.193 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -4.095 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -4.059 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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -99.817652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.817652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.817652 (E_RNA) where: Base-Base interactions energy: -48.427 where: short stacking energy: -22.538 Base-Backbone interact. energy: 0.111 local terms energy: -51.501365 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -217.185696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.185696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.185696 (E_RNA) where: Base-Base interactions energy: -149.854 where: short stacking energy: -63.301 Base-Backbone interact. energy: -0.195 local terms energy: -67.137577 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -226.478408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.478408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.478408 (E_RNA) where: Base-Base interactions energy: -153.028 where: short stacking energy: -76.037 Base-Backbone interact. energy: -0.001 local terms energy: -73.449306 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -206.667811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.667811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.667811 (E_RNA) where: Base-Base interactions energy: -139.529 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.724 local terms energy: -66.414964 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -216.103124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.103124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.103124 (E_RNA) where: Base-Base interactions energy: -147.828 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.539 local terms energy: -67.736706 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.063 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -169.820673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.820673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.820673 (E_RNA) where: Base-Base interactions energy: -99.466 where: short stacking energy: -61.109 Base-Backbone interact. energy: -0.050 local terms energy: -70.304720 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -145.811816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.811816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.811816 (E_RNA) where: Base-Base interactions energy: -79.632 where: short stacking energy: -50.161 Base-Backbone interact. energy: -0.571 local terms energy: -65.608781 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -6.247 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -145.667499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.667499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.667499 (E_RNA) where: Base-Base interactions energy: -89.654 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.012 local terms energy: -56.000775 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -90.627783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.627783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.627783 (E_RNA) where: Base-Base interactions energy: -45.762 where: short stacking energy: -28.874 Base-Backbone interact. energy: 1.206 local terms energy: -46.071227 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -4.875 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -0.987 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: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -97.715107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.715107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.715107 (E_RNA) where: Base-Base interactions energy: -46.702 where: short stacking energy: -27.598 Base-Backbone interact. energy: -0.334 local terms energy: -50.679668 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -86.314846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.314846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.314846 (E_RNA) where: Base-Base interactions energy: -30.469 where: short stacking energy: -28.927 Base-Backbone interact. energy: -0.056 local terms energy: -55.789636 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -215.967897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.967897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.967897 (E_RNA) where: Base-Base interactions energy: -145.966 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.306 local terms energy: -69.695332 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -219.256438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.256438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.256438 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.001 local terms energy: -76.926315 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -201.358949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.358949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.358949 (E_RNA) where: Base-Base interactions energy: -134.780 where: short stacking energy: -61.100 Base-Backbone interact. energy: -0.079 local terms energy: -66.500265 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -206.983449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.983449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.983449 (E_RNA) where: Base-Base interactions energy: -134.527 where: short stacking energy: -57.903 Base-Backbone interact. energy: -0.169 local terms energy: -72.287071 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -13.059 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -156.725987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.725987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.725987 (E_RNA) where: Base-Base interactions energy: -88.502 where: short stacking energy: -50.306 Base-Backbone interact. energy: -0.006 local terms energy: -68.217707 where: bonds (distance) C4'-P energy: -6.845 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -17.326 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: 87 Temperature: 1.150000 Total energy: -143.552245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.552245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.552245 (E_RNA) where: Base-Base interactions energy: -82.167 where: short stacking energy: -48.216 Base-Backbone interact. energy: 0.467 local terms energy: -61.852593 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -138.943946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.943946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.943946 (E_RNA) where: Base-Base interactions energy: -87.491 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.001 local terms energy: -51.452083 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -11.645 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -95.127681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.127681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.127681 (E_RNA) where: Base-Base interactions energy: -47.034 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.557 local terms energy: -47.536684 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -9.768 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -79.170455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.170455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.170455 (E_RNA) where: Base-Base interactions energy: -35.132 where: short stacking energy: -35.132 Base-Backbone interact. energy: -0.054 local terms energy: -43.984850 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: 0.135 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -82.984368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.984368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.984368 (E_RNA) where: Base-Base interactions energy: -33.610 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.059 local terms energy: -49.315383 where: bonds (distance) C4'-P energy: -8.460 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -213.779531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.779531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.779531 (E_RNA) where: Base-Base interactions energy: -138.756 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.704 local terms energy: -74.319197 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -207.903914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.903914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.903914 (E_RNA) where: Base-Base interactions energy: -129.849 where: short stacking energy: -65.158 Base-Backbone interact. energy: -0.349 local terms energy: -77.705896 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -203.371826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.371826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.371826 (E_RNA) where: Base-Base interactions energy: -133.654 where: short stacking energy: -59.959 Base-Backbone interact. energy: -0.002 local terms energy: -69.715204 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -16.564 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -198.959558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.959558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.959558 (E_RNA) where: Base-Base interactions energy: -133.134 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.005 local terms energy: -65.821084 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -13.788 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: 88 Temperature: 1.100000 Total energy: -159.422054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.422054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.422054 (E_RNA) where: Base-Base interactions energy: -94.015 where: short stacking energy: -54.181 Base-Backbone interact. energy: 0.430 local terms energy: -65.837294 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -141.775904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.775904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.775904 (E_RNA) where: Base-Base interactions energy: -80.914 where: short stacking energy: -49.524 Base-Backbone interact. energy: -0.599 local terms energy: -60.263450 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -13.142 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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -134.921568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.921568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.921568 (E_RNA) where: Base-Base interactions energy: -78.342 where: short stacking energy: -43.120 Base-Backbone interact. energy: -0.092 local terms energy: -56.487502 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -15.072 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: 88 Temperature: 1.250000 Total energy: -77.937226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.937226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.937226 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -33.053 Base-Backbone interact. energy: -0.158 local terms energy: -40.916049 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -9.914 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -94.122122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.122122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.122122 (E_RNA) where: Base-Base interactions energy: -39.307 where: short stacking energy: -33.825 Base-Backbone interact. energy: 0.406 local terms energy: -55.220600 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -79.685801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.685801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.685801 (E_RNA) where: Base-Base interactions energy: -39.406 where: short stacking energy: -23.192 Base-Backbone interact. energy: 0.011 local terms energy: -40.290672 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: 1.846 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -215.019042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.019042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.019042 (E_RNA) where: Base-Base interactions energy: -138.162 where: short stacking energy: -69.906 Base-Backbone interact. energy: -1.101 local terms energy: -75.756118 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.857 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: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -212.699246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.699246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.699246 (E_RNA) where: Base-Base interactions energy: -145.273 where: short stacking energy: -59.693 Base-Backbone interact. energy: -0.456 local terms energy: -66.969760 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -196.237610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.237610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.237610 (E_RNA) where: Base-Base interactions energy: -134.208 where: short stacking energy: -61.607 Base-Backbone interact. energy: -0.197 local terms energy: -61.833050 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -11.828 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -198.209083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.209083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.209083 (E_RNA) where: Base-Base interactions energy: -127.108 where: short stacking energy: -52.161 Base-Backbone interact. energy: -0.206 local terms energy: -70.895132 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -8.602 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -154.479144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.479144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.479144 (E_RNA) where: Base-Base interactions energy: -93.157 where: short stacking energy: -52.873 Base-Backbone interact. energy: -0.204 local terms energy: -61.118288 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -10.939 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -161.993702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.993702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.993702 (E_RNA) where: Base-Base interactions energy: -109.952 where: short stacking energy: -61.671 Base-Backbone interact. energy: 2.744 local terms energy: -54.785647 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -134.737711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.737711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.737711 (E_RNA) where: Base-Base interactions energy: -81.300 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.300 local terms energy: -53.137886 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -89.664901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.664901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.664901 (E_RNA) where: Base-Base interactions energy: -37.797 where: short stacking energy: -24.144 Base-Backbone interact. energy: -0.134 local terms energy: -51.734226 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -10.351 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -81.494021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.494021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.494021 (E_RNA) where: Base-Base interactions energy: -26.271 where: short stacking energy: -23.435 Base-Backbone interact. energy: -0.257 local terms energy: -54.966030 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -83.810069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.810069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.810069 (E_RNA) where: Base-Base interactions energy: -32.840 where: short stacking energy: -22.199 Base-Backbone interact. energy: -0.284 local terms energy: -50.685731 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -227.025044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.025044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.025044 (E_RNA) where: Base-Base interactions energy: -153.304 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.010 local terms energy: -73.710474 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -14.326 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: 90 Temperature: 0.950000 Total energy: -223.281310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.281310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.281310 (E_RNA) where: Base-Base interactions energy: -148.211 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.001 local terms energy: -75.068961 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -210.366844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.366844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.366844 (E_RNA) where: Base-Base interactions energy: -135.637 where: short stacking energy: -64.211 Base-Backbone interact. energy: -0.810 local terms energy: -73.919671 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -205.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.997019 (E_RNA) where: Base-Base interactions energy: -135.287 where: short stacking energy: -61.879 Base-Backbone interact. energy: -0.076 local terms energy: -70.634185 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -16.923 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -152.021551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.021551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.021551 (E_RNA) where: Base-Base interactions energy: -88.743 where: short stacking energy: -48.035 Base-Backbone interact. energy: -0.048 local terms energy: -63.230466 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -142.143770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.143770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.143770 (E_RNA) where: Base-Base interactions energy: -89.229 where: short stacking energy: -51.740 Base-Backbone interact. energy: -0.080 local terms energy: -52.834674 where: bonds (distance) C4'-P energy: -4.309 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -139.404702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.404702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.404702 (E_RNA) where: Base-Base interactions energy: -83.632 where: short stacking energy: -41.995 Base-Backbone interact. energy: -0.189 local terms energy: -55.583089 where: bonds (distance) C4'-P energy: -6.427 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -11.255 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -111.011319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.011319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.011319 (E_RNA) where: Base-Base interactions energy: -58.222 where: short stacking energy: -37.250 Base-Backbone interact. energy: -0.177 local terms energy: -52.612440 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -82.100232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.100232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.100232 (E_RNA) where: Base-Base interactions energy: -27.301 where: short stacking energy: -27.086 Base-Backbone interact. energy: 0.585 local terms energy: -55.384190 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -85.711524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.711524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.711524 (E_RNA) where: Base-Base interactions energy: -29.582 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.127 local terms energy: -56.002815 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -222.597350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.597350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.597350 (E_RNA) where: Base-Base interactions energy: -146.597 where: short stacking energy: -67.145 Base-Backbone interact. energy: -0.523 local terms energy: -75.477226 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -222.540328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.540328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.540328 (E_RNA) where: Base-Base interactions energy: -151.456 where: short stacking energy: -64.523 Base-Backbone interact. energy: -0.002 local terms energy: -71.082446 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -16.719 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -211.656572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.656572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.656572 (E_RNA) where: Base-Base interactions energy: -140.750 where: short stacking energy: -69.887 Base-Backbone interact. energy: -0.094 local terms energy: -70.812350 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -8.169 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: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -208.872422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.872422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.872422 (E_RNA) where: Base-Base interactions energy: -148.350 where: short stacking energy: -62.861 Base-Backbone interact. energy: -0.630 local terms energy: -59.892692 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -155.384106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.384106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.384106 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -55.805 Base-Backbone interact. energy: -0.075 local terms energy: -67.657869 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -140.462278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.462278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.462278 (E_RNA) where: Base-Base interactions energy: -88.557 where: short stacking energy: -44.322 Base-Backbone interact. energy: 0.212 local terms energy: -52.117819 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -5.734 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: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -144.105360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.105360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.105360 (E_RNA) where: Base-Base interactions energy: -90.806 where: short stacking energy: -52.656 Base-Backbone interact. energy: -0.028 local terms energy: -53.270870 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -6.455 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -11.455 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -132.244669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.244669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.244669 (E_RNA) where: Base-Base interactions energy: -75.182 where: short stacking energy: -36.561 Base-Backbone interact. energy: -0.025 local terms energy: -57.037321 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -9.178 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.099 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -81.728269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.728269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.728269 (E_RNA) where: Base-Base interactions energy: -30.701 where: short stacking energy: -30.642 Base-Backbone interact. energy: -0.003 local terms energy: -51.024647 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -5.216 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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -79.777904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.777904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.777904 (E_RNA) where: Base-Base interactions energy: -31.665 where: short stacking energy: -27.216 Base-Backbone interact. energy: -0.244 local terms energy: -47.868671 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -2.763 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -224.712423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.712423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.712423 (E_RNA) where: Base-Base interactions energy: -153.031 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.003 local terms energy: -71.677944 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -16.915 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -219.401155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.401155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.401155 (E_RNA) where: Base-Base interactions energy: -138.094 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.689 local terms energy: -80.618429 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -203.216393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.216393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.216393 (E_RNA) where: Base-Base interactions energy: -140.595 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.419 local terms energy: -62.202708 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -199.768701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.768701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.768701 (E_RNA) where: Base-Base interactions energy: -127.735 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.542 local terms energy: -71.491782 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -7.127 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -150.321647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.321647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.321647 (E_RNA) where: Base-Base interactions energy: -98.970 where: short stacking energy: -44.246 Base-Backbone interact. energy: 1.176 local terms energy: -52.528320 where: bonds (distance) C4'-P energy: -7.988 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -149.917017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.917017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.917017 (E_RNA) where: Base-Base interactions energy: -97.382 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.582 local terms energy: -51.953647 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: 0.578 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -135.717197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.717197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.717197 (E_RNA) where: Base-Base interactions energy: -75.778 where: short stacking energy: -36.069 Base-Backbone interact. energy: -0.024 local terms energy: -59.915260 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -119.499919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.499919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.499919 (E_RNA) where: Base-Base interactions energy: -68.478 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.060 local terms energy: -50.961637 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -87.675101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.675101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.675101 (E_RNA) where: Base-Base interactions energy: -41.107 where: short stacking energy: -27.100 Base-Backbone interact. energy: -0.829 local terms energy: -45.739567 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -73.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.944885 (E_RNA) where: Base-Base interactions energy: -30.915 where: short stacking energy: -23.244 Base-Backbone interact. energy: -0.208 local terms energy: -42.821072 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -7.009 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: 93 Temperature: 0.900000 Total energy: -223.486991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.486991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.486991 (E_RNA) where: Base-Base interactions energy: -147.647 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.003 local terms energy: -75.837724 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -217.395987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.395987 (E_RNA) where: Base-Base interactions energy: -146.599 where: short stacking energy: -62.888 Base-Backbone interact. energy: -0.040 local terms energy: -70.757439 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -203.597190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.597190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.597190 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -61.065 Base-Backbone interact. energy: -0.148 local terms energy: -69.296991 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -13.185 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -209.977155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.977155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.977155 (E_RNA) where: Base-Base interactions energy: -134.834 where: short stacking energy: -66.117 Base-Backbone interact. energy: -0.000 local terms energy: -75.142971 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -8.242 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -144.536093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.536093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.536093 (E_RNA) where: Base-Base interactions energy: -94.559 where: short stacking energy: -39.258 Base-Backbone interact. energy: -0.268 local terms energy: -49.708863 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -149.128814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.128814 (E_RNA) where: Base-Base interactions energy: -93.195 where: short stacking energy: -54.675 Base-Backbone interact. energy: -0.067 local terms energy: -55.866893 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -155.741651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.741651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.741651 (E_RNA) where: Base-Base interactions energy: -99.652 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.072 local terms energy: -56.017701 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -85.860996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.860996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.860996 (E_RNA) where: Base-Base interactions energy: -35.370 where: short stacking energy: -31.030 Base-Backbone interact. energy: -1.638 local terms energy: -48.853744 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -5.076 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -80.452229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.452229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.452229 (E_RNA) where: Base-Base interactions energy: -34.099 where: short stacking energy: -34.099 Base-Backbone interact. energy: 0.779 local terms energy: -47.132025 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -5.149 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -75.365936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.365936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.365936 (E_RNA) where: Base-Base interactions energy: -29.076 where: short stacking energy: -25.303 Base-Backbone interact. energy: -0.098 local terms energy: -46.192615 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -221.328113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.328113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.328113 (E_RNA) where: Base-Base interactions energy: -154.806 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.229 local terms energy: -66.292890 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -216.079677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.079677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.079677 (E_RNA) where: Base-Base interactions energy: -137.593 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.008 local terms energy: -78.478530 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -207.279989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.279989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.279989 (E_RNA) where: Base-Base interactions energy: -136.566 where: short stacking energy: -59.654 Base-Backbone interact. energy: -0.640 local terms energy: -70.074857 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -207.667784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.667784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.667784 (E_RNA) where: Base-Base interactions energy: -139.647 where: short stacking energy: -68.412 Base-Backbone interact. energy: -0.000 local terms energy: -68.020470 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -19.825 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -158.041509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.041509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.041509 (E_RNA) where: Base-Base interactions energy: -97.953 where: short stacking energy: -64.686 Base-Backbone interact. energy: 0.223 local terms energy: -60.311431 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -11.801 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -156.162848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.162848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.162848 (E_RNA) where: Base-Base interactions energy: -97.977 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.513 local terms energy: -57.672895 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -132.247403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.247403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.247403 (E_RNA) where: Base-Base interactions energy: -76.477 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.273 local terms energy: -55.496866 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -89.760486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.760486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.760486 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -33.976 Base-Backbone interact. energy: -0.095 local terms energy: -55.689755 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -8.847 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: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -98.763438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.763438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.763438 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -33.452 Base-Backbone interact. energy: 1.504 local terms energy: -36.310088 where: bonds (distance) C4'-P energy: -7.172 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -86.472096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.472096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.472096 (E_RNA) where: Base-Base interactions energy: -36.271 where: short stacking energy: -26.933 Base-Backbone interact. energy: -0.025 local terms energy: -50.175524 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -9.270 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -221.390800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.390800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.390800 (E_RNA) where: Base-Base interactions energy: -145.929 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.001 local terms energy: -75.460884 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -216.894950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.894950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.894950 (E_RNA) where: Base-Base interactions energy: -144.314 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.002 local terms energy: -72.578404 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -207.186218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.186218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.186218 (E_RNA) where: Base-Base interactions energy: -136.051 where: short stacking energy: -55.597 Base-Backbone interact. energy: -0.157 local terms energy: -70.978634 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -207.584845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.584845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.584845 (E_RNA) where: Base-Base interactions energy: -135.721 where: short stacking energy: -66.729 Base-Backbone interact. energy: -0.257 local terms energy: -71.607243 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -160.057197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.057197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.057197 (E_RNA) where: Base-Base interactions energy: -94.387 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.046 local terms energy: -65.624394 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -149.160206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.160206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.160206 (E_RNA) where: Base-Base interactions energy: -94.894 where: short stacking energy: -56.943 Base-Backbone interact. energy: -0.075 local terms energy: -54.191415 where: bonds (distance) C4'-P energy: -7.065 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -147.447186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.447186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.447186 (E_RNA) where: Base-Base interactions energy: -87.716 where: short stacking energy: -47.520 Base-Backbone interact. energy: 0.789 local terms energy: -60.519755 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -107.780746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.780746 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -24.658 Base-Backbone interact. energy: -0.267 local terms energy: -53.046841 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -10.461 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: 95 Temperature: 1.300000 Total energy: -87.322009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.322009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.322009 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -37.544 Base-Backbone interact. energy: -0.080 local terms energy: -46.920981 where: bonds (distance) C4'-P energy: -8.203 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -1.959 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: 95 Temperature: 1.350000 Total energy: -81.957698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.957698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.957698 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -25.986 Base-Backbone interact. energy: -0.028 local terms energy: -38.588360 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -8.596 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -223.803993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.803993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.803993 (E_RNA) where: Base-Base interactions energy: -145.768 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.116 local terms energy: -77.919986 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -222.716080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.716080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.716080 (E_RNA) where: Base-Base interactions energy: -146.163 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.718 local terms energy: -75.835293 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -201.170087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.170087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.170087 (E_RNA) where: Base-Base interactions energy: -132.756 where: short stacking energy: -52.820 Base-Backbone interact. energy: -0.156 local terms energy: -68.258674 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -204.854551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.854551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.854551 (E_RNA) where: Base-Base interactions energy: -130.714 where: short stacking energy: -62.599 Base-Backbone interact. energy: -0.001 local terms energy: -74.139609 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -151.440060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.440060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.440060 (E_RNA) where: Base-Base interactions energy: -88.356 where: short stacking energy: -44.766 Base-Backbone interact. energy: -0.272 local terms energy: -62.812046 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -136.925240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.925240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.925240 (E_RNA) where: Base-Base interactions energy: -88.997 where: short stacking energy: -51.330 Base-Backbone interact. energy: -0.092 local terms energy: -47.836368 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -9.326 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -2.318 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -92.637163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.637163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.637163 (E_RNA) where: Base-Base interactions energy: -41.177 where: short stacking energy: -34.227 Base-Backbone interact. energy: -0.203 local terms energy: -51.257735 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -129.816329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.816329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.816329 (E_RNA) where: Base-Base interactions energy: -78.550 where: short stacking energy: -35.637 Base-Backbone interact. energy: 1.469 local terms energy: -52.735089 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -85.924215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.924215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.924215 (E_RNA) where: Base-Base interactions energy: -38.437 where: short stacking energy: -37.331 Base-Backbone interact. energy: -0.046 local terms energy: -47.441143 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -9.009 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -74.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.578073 (E_RNA) where: Base-Base interactions energy: -33.069 where: short stacking energy: -23.420 Base-Backbone interact. energy: -0.289 local terms energy: -41.219331 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -0.615 tors. eta vs tors. theta energy: -5.973 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -219.077706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.077706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.077706 (E_RNA) where: Base-Base interactions energy: -142.980 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.544 local terms energy: -75.553512 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -17.520 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: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -216.015144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.015144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.015144 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -68.289 Base-Backbone interact. energy: -0.001 local terms energy: -69.088462 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -17.510 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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -203.143211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.143211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.143211 (E_RNA) where: Base-Base interactions energy: -141.198 where: short stacking energy: -54.604 Base-Backbone interact. energy: -0.372 local terms energy: -61.572991 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -9.238 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -211.447791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.447791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.447791 (E_RNA) where: Base-Base interactions energy: -134.353 where: short stacking energy: -69.033 Base-Backbone interact. energy: -0.521 local terms energy: -76.573765 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -148.551857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.551857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.551857 (E_RNA) where: Base-Base interactions energy: -89.364 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.091 local terms energy: -59.097390 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -11.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -143.917414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.917414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.917414 (E_RNA) where: Base-Base interactions energy: -83.839 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.175 local terms energy: -59.902883 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -107.676967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.676967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.676967 (E_RNA) where: Base-Base interactions energy: -67.377 where: short stacking energy: -31.957 Base-Backbone interact. energy: 0.132 local terms energy: -40.431650 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -8.192 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -84.389416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.389416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.389416 (E_RNA) where: Base-Base interactions energy: -32.896 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.022 local terms energy: -51.471338 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -0.481 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -124.346449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.346449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.346449 (E_RNA) where: Base-Base interactions energy: -81.689 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.221 local terms energy: -42.436380 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -9.961 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -2.366 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -86.745416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.745416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.745416 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -31.882 Base-Backbone interact. energy: -0.700 local terms energy: -46.533729 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -224.460433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.460433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.460433 (E_RNA) where: Base-Base interactions energy: -148.688 where: short stacking energy: -69.412 Base-Backbone interact. energy: -0.001 local terms energy: -75.771854 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -17.480 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: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -219.952372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.952372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.952372 (E_RNA) where: Base-Base interactions energy: -143.500 where: short stacking energy: -64.550 Base-Backbone interact. energy: -0.072 local terms energy: -76.380369 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -210.228642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.228642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.228642 (E_RNA) where: Base-Base interactions energy: -135.256 where: short stacking energy: -66.267 Base-Backbone interact. energy: -0.025 local terms energy: -74.948163 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -210.755452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.755452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.755452 (E_RNA) where: Base-Base interactions energy: -144.311 where: short stacking energy: -52.279 Base-Backbone interact. energy: -0.256 local terms energy: -66.189088 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -148.982198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.982198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.982198 (E_RNA) where: Base-Base interactions energy: -95.355 where: short stacking energy: -43.068 Base-Backbone interact. energy: 0.366 local terms energy: -53.992915 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -152.597160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.597160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.597160 (E_RNA) where: Base-Base interactions energy: -87.873 where: short stacking energy: -59.679 Base-Backbone interact. energy: -0.115 local terms energy: -64.608728 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -88.946903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.946903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.946903 (E_RNA) where: Base-Base interactions energy: -37.498 where: short stacking energy: -24.718 Base-Backbone interact. energy: 0.013 local terms energy: -51.461238 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: 0.126 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -86.646870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.646870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.646870 (E_RNA) where: Base-Base interactions energy: -36.709 where: short stacking energy: -17.247 Base-Backbone interact. energy: -0.886 local terms energy: -49.051605 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: 4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -124.915566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.915566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.915566 (E_RNA) where: Base-Base interactions energy: -81.492 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.468 local terms energy: -42.955781 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -84.991368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.991368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.991368 (E_RNA) where: Base-Base interactions energy: -38.937 where: short stacking energy: -23.026 Base-Backbone interact. energy: -0.149 local terms energy: -45.904480 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -1.934 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -221.960686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.960686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.960686 (E_RNA) where: Base-Base interactions energy: -146.048 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.028 local terms energy: -75.884305 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -210.819309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.819309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.819309 (E_RNA) where: Base-Base interactions energy: -140.546 where: short stacking energy: -64.323 Base-Backbone interact. energy: 1.000 local terms energy: -71.273439 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -212.194667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.194667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.194667 (E_RNA) where: Base-Base interactions energy: -136.340 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.156 local terms energy: -75.698605 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -18.448 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -208.522175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.522175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522175 (E_RNA) where: Base-Base interactions energy: -140.627 where: short stacking energy: -49.372 Base-Backbone interact. energy: 0.880 local terms energy: -68.774480 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -159.729758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.729758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.729758 (E_RNA) where: Base-Base interactions energy: -96.283 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.659 local terms energy: -62.787028 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -142.596541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.596541 (E_RNA) where: Base-Base interactions energy: -85.499 where: short stacking energy: -47.684 Base-Backbone interact. energy: -0.123 local terms energy: -56.974619 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -6.145 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -91.956172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.956172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.956172 (E_RNA) where: Base-Base interactions energy: -40.162 where: short stacking energy: -28.718 Base-Backbone interact. energy: -0.192 local terms energy: -51.601369 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.619 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: 99 Temperature: 1.250000 Total energy: -94.193278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.193278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.193278 (E_RNA) where: Base-Base interactions energy: -28.535 where: short stacking energy: -27.420 Base-Backbone interact. energy: -0.198 local terms energy: -65.459741 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -86.871901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.871901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.871901 (E_RNA) where: Base-Base interactions energy: -34.654 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.133 local terms energy: -52.085321 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -6.007 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -82.440867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.440867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.440867 (E_RNA) where: Base-Base interactions energy: -40.362 where: short stacking energy: -34.152 Base-Backbone interact. energy: 0.574 local terms energy: -42.652709 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -215.810199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.810199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.810199 (E_RNA) where: Base-Base interactions energy: -138.147 where: short stacking energy: -61.454 Base-Backbone interact. energy: -1.685 local terms energy: -75.978127 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -15.135 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: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -216.211598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.211598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.211598 (E_RNA) where: Base-Base interactions energy: -141.479 where: short stacking energy: -68.463 Base-Backbone interact. energy: -0.322 local terms energy: -74.410776 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -8.855 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -209.030462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.030462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.030462 (E_RNA) where: Base-Base interactions energy: -136.672 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.145 local terms energy: -72.213331 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -192.481899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.481899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.481899 (E_RNA) where: Base-Base interactions energy: -124.121 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.040 local terms energy: -68.320953 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -155.366334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.366334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.366334 (E_RNA) where: Base-Base interactions energy: -90.960 where: short stacking energy: -45.164 Base-Backbone interact. energy: -0.122 local terms energy: -64.284335 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -88.270772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.270772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.270772 (E_RNA) where: Base-Base interactions energy: -31.515 where: short stacking energy: -29.945 Base-Backbone interact. energy: -0.165 local terms energy: -56.591295 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -96.830100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.830100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.830100 (E_RNA) where: Base-Base interactions energy: -39.885 where: short stacking energy: -28.639 Base-Backbone interact. energy: -0.033 local terms energy: -56.912781 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -4.557 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -82.705959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.705959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.705959 (E_RNA) where: Base-Base interactions energy: -30.052 where: short stacking energy: -29.171 Base-Backbone interact. energy: -0.087 local terms energy: -52.567196 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -115.353490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.353490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.353490 (E_RNA) where: Base-Base interactions energy: -57.685 where: short stacking energy: -37.944 Base-Backbone interact. energy: 0.645 local terms energy: -58.314000 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -77.149188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.149188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.149188 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -22.947 Base-Backbone interact. energy: -1.239 local terms energy: -44.085695 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: 0.360 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -226.536860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.536860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.536860 (E_RNA) where: Base-Base interactions energy: -152.934 where: short stacking energy: -70.390 Base-Backbone interact. energy: 0.810 local terms energy: -74.413019 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -217.823762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.823762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.823762 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -65.780 Base-Backbone interact. energy: 0.355 local terms energy: -74.005625 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -199.492305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.492305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.492305 (E_RNA) where: Base-Base interactions energy: -131.384 where: short stacking energy: -68.131 Base-Backbone interact. energy: -0.003 local terms energy: -68.105126 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -18.984 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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -147.147968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.147968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.147968 (E_RNA) where: Base-Base interactions energy: -86.302 where: short stacking energy: -47.438 Base-Backbone interact. energy: 0.545 local terms energy: -61.391129 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -193.180501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.180501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.180501 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -53.099 Base-Backbone interact. energy: -0.892 local terms energy: -62.310915 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -146.931271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.931271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.931271 (E_RNA) where: Base-Base interactions energy: -92.614 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.324 local terms energy: -53.993954 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -101.285147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.285147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.285147 (E_RNA) where: Base-Base interactions energy: -52.475 where: short stacking energy: -35.326 Base-Backbone interact. energy: -0.324 local terms energy: -48.486071 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -109.056944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.056944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.056944 (E_RNA) where: Base-Base interactions energy: -60.624 where: short stacking energy: -39.427 Base-Backbone interact. energy: -0.127 local terms energy: -48.306436 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -10.407 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -73.624888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.624888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.624888 (E_RNA) where: Base-Base interactions energy: -26.237 where: short stacking energy: -26.100 Base-Backbone interact. energy: -0.227 local terms energy: -47.160685 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -78.921245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.921245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.921245 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -31.525 Base-Backbone interact. energy: -0.217 local terms energy: -40.189244 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -5.166 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -216.831980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.831980 (E_RNA) where: Base-Base interactions energy: -139.881 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.560 local terms energy: -76.391065 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -216.980976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.980976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.980976 (E_RNA) where: Base-Base interactions energy: -152.163 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.075 local terms energy: -64.743123 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -18.656 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: 102 Temperature: 1.000000 Total energy: -211.251926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.251926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.251926 (E_RNA) where: Base-Base interactions energy: -140.005 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.126 local terms energy: -71.120734 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -159.119462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.119462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.119462 (E_RNA) where: Base-Base interactions energy: -95.104 where: short stacking energy: -55.580 Base-Backbone interact. energy: -0.134 local terms energy: -63.880830 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -199.606606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.606606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.606606 (E_RNA) where: Base-Base interactions energy: -135.885 where: short stacking energy: -61.315 Base-Backbone interact. energy: 0.720 local terms energy: -64.441640 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -11.077 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -147.620798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.620798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.620798 (E_RNA) where: Base-Base interactions energy: -88.002 where: short stacking energy: -41.345 Base-Backbone interact. energy: -0.031 local terms energy: -59.587900 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -102.547567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547567 (E_RNA) where: Base-Base interactions energy: -46.835 where: short stacking energy: -31.335 Base-Backbone interact. energy: -1.277 local terms energy: -54.435059 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -10.614 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: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -101.868183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.868183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.868183 (E_RNA) where: Base-Base interactions energy: -46.782 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.306 local terms energy: -54.779939 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -86.684542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.684542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.684542 (E_RNA) where: Base-Base interactions energy: -31.700 where: short stacking energy: -24.055 Base-Backbone interact. energy: -0.149 local terms energy: -54.835197 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -2.085 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -80.731213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.731213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.731213 (E_RNA) where: Base-Base interactions energy: -32.909 where: short stacking energy: -32.909 Base-Backbone interact. energy: -0.025 local terms energy: -47.797021 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -220.197284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.197284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.197284 (E_RNA) where: Base-Base interactions energy: -144.460 where: short stacking energy: -72.384 Base-Backbone interact. energy: -0.229 local terms energy: -75.508777 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -18.752 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -213.259637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.259637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.259637 (E_RNA) where: Base-Base interactions energy: -139.203 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.000 local terms energy: -74.056452 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -217.506315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.506315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.506315 (E_RNA) where: Base-Base interactions energy: -141.795 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.140 local terms energy: -75.571655 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -8.465 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -201.918098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.918098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.918098 (E_RNA) where: Base-Base interactions energy: -136.397 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.129 local terms energy: -65.391390 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -159.164778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.164778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.164778 (E_RNA) where: Base-Base interactions energy: -109.789 where: short stacking energy: -49.428 Base-Backbone interact. energy: -1.061 local terms energy: -48.315733 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -152.828862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.828862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.828862 (E_RNA) where: Base-Base interactions energy: -87.132 where: short stacking energy: -45.238 Base-Backbone interact. energy: -1.133 local terms energy: -64.564363 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -11.475 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: 103 Temperature: 1.200000 Total energy: -106.904579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.904579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.904579 (E_RNA) where: Base-Base interactions energy: -46.982 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.740 local terms energy: -59.182237 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -4.051 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -90.217285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.217285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.217285 (E_RNA) where: Base-Base interactions energy: -41.917 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.741 local terms energy: -47.559396 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -78.015776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.015776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.015776 (E_RNA) where: Base-Base interactions energy: -27.113 where: short stacking energy: -23.791 Base-Backbone interact. energy: -0.710 local terms energy: -50.192646 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -81.290681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.290681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.290681 (E_RNA) where: Base-Base interactions energy: -37.329 where: short stacking energy: -36.440 Base-Backbone interact. energy: 0.180 local terms energy: -44.141509 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -8.701 flat angles P-C4'-P energy: -6.586 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -223.118520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.118520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.118520 (E_RNA) where: Base-Base interactions energy: -146.453 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.001 local terms energy: -76.664266 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -213.498174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.498174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.498174 (E_RNA) where: Base-Base interactions energy: -142.562 where: short stacking energy: -62.981 Base-Backbone interact. energy: 0.018 local terms energy: -70.954324 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -198.304144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.304144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.304144 (E_RNA) where: Base-Base interactions energy: -131.973 where: short stacking energy: -46.324 Base-Backbone interact. energy: 0.092 local terms energy: -66.422904 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -209.700300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.700300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.700300 (E_RNA) where: Base-Base interactions energy: -141.300 where: short stacking energy: -64.988 Base-Backbone interact. energy: -0.001 local terms energy: -68.398708 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -18.231 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -148.993484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.993484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.993484 (E_RNA) where: Base-Base interactions energy: -97.288 where: short stacking energy: -59.341 Base-Backbone interact. energy: 0.174 local terms energy: -51.879609 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -6.758 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -137.738544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.738544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.738544 (E_RNA) where: Base-Base interactions energy: -81.053 where: short stacking energy: -44.998 Base-Backbone interact. energy: -0.605 local terms energy: -56.080362 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -104.582188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.582188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.582188 (E_RNA) where: Base-Base interactions energy: -50.589 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.079 local terms energy: -53.913372 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -83.112424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.112424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.112424 (E_RNA) where: Base-Base interactions energy: -30.404 where: short stacking energy: -29.389 Base-Backbone interact. energy: -0.146 local terms energy: -52.562973 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -4.039 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: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -89.240905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.240905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.240905 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -27.329 Base-Backbone interact. energy: -0.069 local terms energy: -49.357536 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -89.423139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.423139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.423139 (E_RNA) where: Base-Base interactions energy: -37.127 where: short stacking energy: -25.041 Base-Backbone interact. energy: -0.323 local terms energy: -51.973328 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -10.813 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -228.880071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.880071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.880071 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.007 local terms energy: -78.425011 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -20.527 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: 105 Temperature: 0.950000 Total energy: -216.009624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.009624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.009624 (E_RNA) where: Base-Base interactions energy: -141.552 where: short stacking energy: -66.262 Base-Backbone interact. energy: -0.100 local terms energy: -74.357261 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.135 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -193.823496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.823496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.823496 (E_RNA) where: Base-Base interactions energy: -127.809 where: short stacking energy: -54.669 Base-Backbone interact. energy: -1.083 local terms energy: -64.930903 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -214.542794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.542794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.542794 (E_RNA) where: Base-Base interactions energy: -140.692 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.377 local terms energy: -73.473831 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -6.067 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -144.552952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.552952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.552952 (E_RNA) where: Base-Base interactions energy: -89.727 where: short stacking energy: -48.634 Base-Backbone interact. energy: 0.205 local terms energy: -55.030185 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -11.404 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: 105 Temperature: 1.150000 Total energy: -157.341450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.341450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.341450 (E_RNA) where: Base-Base interactions energy: -99.184 where: short stacking energy: -49.048 Base-Backbone interact. energy: -0.010 local terms energy: -58.147443 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -123.400914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.400914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.400914 (E_RNA) where: Base-Base interactions energy: -69.717 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.415 local terms energy: -53.268990 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -9.243 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -11.038 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: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -93.504891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.504891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.504891 (E_RNA) where: Base-Base interactions energy: -38.097 where: short stacking energy: -29.168 Base-Backbone interact. energy: 0.358 local terms energy: -55.766774 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -7.238 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -85.809379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.809379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.809379 (E_RNA) where: Base-Base interactions energy: -40.289 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.070 local terms energy: -45.449873 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -8.779 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -82.946181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.946181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.946181 (E_RNA) where: Base-Base interactions energy: -37.838 where: short stacking energy: -28.138 Base-Backbone interact. energy: 0.670 local terms energy: -45.778527 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -5.282 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -221.422626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.422626 (E_RNA) where: Base-Base interactions energy: -141.787 where: short stacking energy: -66.578 Base-Backbone interact. energy: 2.147 local terms energy: -81.782219 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -220.367250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.367250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.367250 (E_RNA) where: Base-Base interactions energy: -143.246 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.422 local terms energy: -76.698962 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -215.907181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.907181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.907181 (E_RNA) where: Base-Base interactions energy: -142.136 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.042 local terms energy: -73.729497 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -8.560 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -195.749060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.749060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.749060 (E_RNA) where: Base-Base interactions energy: -124.941 where: short stacking energy: -62.640 Base-Backbone interact. energy: -0.810 local terms energy: -69.998292 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -159.806501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.806501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.806501 (E_RNA) where: Base-Base interactions energy: -97.284 where: short stacking energy: -40.345 Base-Backbone interact. energy: -0.589 local terms energy: -61.932689 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -12.600 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -141.398456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.398456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.398456 (E_RNA) where: Base-Base interactions energy: -77.796 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.115 local terms energy: -63.487328 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -128.652625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.652625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.652625 (E_RNA) where: Base-Base interactions energy: -71.776 where: short stacking energy: -34.237 Base-Backbone interact. energy: -1.048 local terms energy: -55.828758 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -6.768 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: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -84.930025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.930025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.930025 (E_RNA) where: Base-Base interactions energy: -28.835 where: short stacking energy: -21.501 Base-Backbone interact. energy: -0.733 local terms energy: -55.361818 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -9.913 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -81.676853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.676853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.676853 (E_RNA) where: Base-Base interactions energy: -35.188 where: short stacking energy: -33.674 Base-Backbone interact. energy: -0.411 local terms energy: -46.077867 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -6.694 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -86.597526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.597526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.597526 (E_RNA) where: Base-Base interactions energy: -34.462 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.175 local terms energy: -51.960482 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -8.367 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -220.799004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.799004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.799004 (E_RNA) where: Base-Base interactions energy: -149.016 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.113 local terms energy: -71.670667 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -220.254795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.254795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.254795 (E_RNA) where: Base-Base interactions energy: -145.339 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.050 local terms energy: -74.866484 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -209.958469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.958469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.958469 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.468 local terms energy: -63.668393 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -199.244497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.244497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.244497 (E_RNA) where: Base-Base interactions energy: -144.224 where: short stacking energy: -50.028 Base-Backbone interact. energy: -0.648 local terms energy: -54.372878 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -160.578918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.578918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.578918 (E_RNA) where: Base-Base interactions energy: -97.266 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.243 local terms energy: -63.070176 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -147.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.543563 (E_RNA) where: Base-Base interactions energy: -88.330 where: short stacking energy: -45.986 Base-Backbone interact. energy: -0.087 local terms energy: -59.126972 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -7.158 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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -149.591050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.591050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.591050 (E_RNA) where: Base-Base interactions energy: -92.227 where: short stacking energy: -44.464 Base-Backbone interact. energy: -0.815 local terms energy: -56.549533 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: 0.547 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -94.372227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.372227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.372227 (E_RNA) where: Base-Base interactions energy: -42.051 where: short stacking energy: -36.477 Base-Backbone interact. energy: -0.068 local terms energy: -52.253653 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -9.548 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -92.166664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.166664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.166664 (E_RNA) where: Base-Base interactions energy: -30.629 where: short stacking energy: -25.713 Base-Backbone interact. energy: -0.023 local terms energy: -61.515251 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -86.792793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.792793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.792793 (E_RNA) where: Base-Base interactions energy: -39.043 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.131 local terms energy: -47.618387 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -220.030732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.030732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.030732 (E_RNA) where: Base-Base interactions energy: -148.707 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.369 local terms energy: -70.954283 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -217.434137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.434137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.434137 (E_RNA) where: Base-Base interactions energy: -135.558 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.793 local terms energy: -81.083208 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -12.073 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -193.317732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.317732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.317732 (E_RNA) where: Base-Base interactions energy: -125.106 where: short stacking energy: -43.451 Base-Backbone interact. energy: -1.374 local terms energy: -66.836928 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -12.739 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -191.542410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.542410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.542410 (E_RNA) where: Base-Base interactions energy: -133.781 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.775 local terms energy: -56.987223 where: bonds (distance) C4'-P energy: -4.427 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -15.698 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -141.552451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.552451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.552451 (E_RNA) where: Base-Base interactions energy: -84.129 where: short stacking energy: -35.933 Base-Backbone interact. energy: -0.899 local terms energy: -56.524960 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -132.374109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.374109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.374109 (E_RNA) where: Base-Base interactions energy: -75.964 where: short stacking energy: -36.922 Base-Backbone interact. energy: -0.129 local terms energy: -56.281491 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -4.174 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -94.617386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.617386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.617386 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -34.219 Base-Backbone interact. energy: -1.173 local terms energy: -57.227315 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -10.305 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -130.076094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.076094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.076094 (E_RNA) where: Base-Base interactions energy: -73.832 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.035 local terms energy: -56.209093 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -84.299315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.299315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.299315 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -25.590 Base-Backbone interact. energy: 0.065 local terms energy: -45.588455 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: 2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -88.019721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.019721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.019721 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.264 local terms energy: -46.914264 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -9.802 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -212.322578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.322578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.322578 (E_RNA) where: Base-Base interactions energy: -140.516 where: short stacking energy: -63.942 Base-Backbone interact. energy: -0.565 local terms energy: -71.241634 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -208.374529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.374529 (E_RNA) where: Base-Base interactions energy: -138.097 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.395 local terms energy: -69.882344 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -13.758 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -203.501151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.501151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.501151 (E_RNA) where: Base-Base interactions energy: -146.670 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.128 local terms energy: -56.703355 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -13.780 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: 109 Temperature: 1.050000 Total energy: -207.494556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.494556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.494556 (E_RNA) where: Base-Base interactions energy: -137.348 where: short stacking energy: -65.951 Base-Backbone interact. energy: 3.284 local terms energy: -73.430281 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -163.066072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.066072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.066072 (E_RNA) where: Base-Base interactions energy: -95.239 where: short stacking energy: -56.380 Base-Backbone interact. energy: -0.049 local terms energy: -67.778242 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -153.872832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.872832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.872832 (E_RNA) where: Base-Base interactions energy: -96.726 where: short stacking energy: -51.886 Base-Backbone interact. energy: -0.738 local terms energy: -56.408833 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -5.680 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -93.991072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.991072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.991072 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -39.075 Base-Backbone interact. energy: -0.262 local terms energy: -54.653720 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -129.261233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.261233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.261233 (E_RNA) where: Base-Base interactions energy: -76.844 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.139 local terms energy: -52.277713 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -6.503 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: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -92.413466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.413466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.413466 (E_RNA) where: Base-Base interactions energy: -39.656 where: short stacking energy: -28.806 Base-Backbone interact. energy: 0.580 local terms energy: -53.337418 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: 4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -74.617350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.617350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.617350 (E_RNA) where: Base-Base interactions energy: -38.246 where: short stacking energy: -28.192 Base-Backbone interact. energy: 0.110 local terms energy: -36.481603 where: bonds (distance) C4'-P energy: -3.518 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -6.396 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: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -224.485699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.485699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.485699 (E_RNA) where: Base-Base interactions energy: -155.843 where: short stacking energy: -65.131 Base-Backbone interact. energy: -0.042 local terms energy: -68.600220 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -199.320371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.320371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.320371 (E_RNA) where: Base-Base interactions energy: -127.082 where: short stacking energy: -63.755 Base-Backbone interact. energy: -0.224 local terms energy: -72.014472 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -204.375063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.375063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.375063 (E_RNA) where: Base-Base interactions energy: -138.719 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.495 local terms energy: -65.161769 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -207.510071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.510071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.510071 (E_RNA) where: Base-Base interactions energy: -133.596 where: short stacking energy: -63.998 Base-Backbone interact. energy: -0.705 local terms energy: -73.208674 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -171.276516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.276516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.276516 (E_RNA) where: Base-Base interactions energy: -104.200 where: short stacking energy: -59.465 Base-Backbone interact. energy: 0.393 local terms energy: -67.469359 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -147.110819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.110819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.110819 (E_RNA) where: Base-Base interactions energy: -87.007 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.212 local terms energy: -59.891304 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -7.191 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -141.153352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.153352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.153352 (E_RNA) where: Base-Base interactions energy: -82.967 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.123 local terms energy: -58.063179 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -9.479 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -99.315845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.315845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.315845 (E_RNA) where: Base-Base interactions energy: -51.542 where: short stacking energy: -30.231 Base-Backbone interact. energy: -0.190 local terms energy: -47.583202 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -6.779 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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -79.916141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.916141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.916141 (E_RNA) where: Base-Base interactions energy: -28.248 where: short stacking energy: -28.248 Base-Backbone interact. energy: -0.179 local terms energy: -51.488880 where: bonds (distance) C4'-P energy: -8.936 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -87.218967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.218967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.218967 (E_RNA) where: Base-Base interactions energy: -38.793 where: short stacking energy: -38.196 Base-Backbone interact. energy: -0.204 local terms energy: -48.221912 where: bonds (distance) C4'-P energy: -6.187 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -221.088401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.088401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088401 (E_RNA) where: Base-Base interactions energy: -145.869 where: short stacking energy: -64.583 Base-Backbone interact. energy: -0.031 local terms energy: -75.188894 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -202.869404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.869404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.869404 (E_RNA) where: Base-Base interactions energy: -127.155 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.110 local terms energy: -75.604883 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -15.768 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -206.739841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.739841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.739841 (E_RNA) where: Base-Base interactions energy: -135.026 where: short stacking energy: -53.603 Base-Backbone interact. energy: -0.493 local terms energy: -71.221264 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -12.476 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: 111 Temperature: 1.050000 Total energy: -214.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.736847 (E_RNA) where: Base-Base interactions energy: -133.435 where: short stacking energy: -60.766 Base-Backbone interact. energy: -0.823 local terms energy: -80.479190 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -149.327018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.327018 (E_RNA) where: Base-Base interactions energy: -99.718 where: short stacking energy: -50.214 Base-Backbone interact. energy: 1.380 local terms energy: -50.988892 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: 0.344 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -157.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.044025 (E_RNA) where: Base-Base interactions energy: -94.793 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.214 local terms energy: -62.037794 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -129.849787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.849787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.849787 (E_RNA) where: Base-Base interactions energy: -76.209 where: short stacking energy: -41.274 Base-Backbone interact. energy: 1.435 local terms energy: -55.075896 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -10.704 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -102.795011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.795011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.795011 (E_RNA) where: Base-Base interactions energy: -54.828 where: short stacking energy: -33.853 Base-Backbone interact. energy: -0.093 local terms energy: -47.873882 where: bonds (distance) C4'-P energy: -2.180 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -88.068621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.068621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.068621 (E_RNA) where: Base-Base interactions energy: -37.068 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.106 local terms energy: -50.894261 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -3.657 tors. eta vs tors. theta energy: -7.296 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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -83.644205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.644205 (E_RNA) where: Base-Base interactions energy: -29.348 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.190 local terms energy: -54.106397 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -214.725928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.725928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.725928 (E_RNA) where: Base-Base interactions energy: -144.247 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.114 local terms energy: -70.365137 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -11.384 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -204.596372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.596372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.596372 (E_RNA) where: Base-Base interactions energy: -125.335 where: short stacking energy: -63.094 Base-Backbone interact. energy: 0.818 local terms energy: -80.079503 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -18.761 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -212.761858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.761858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.761858 (E_RNA) where: Base-Base interactions energy: -150.614 where: short stacking energy: -62.527 Base-Backbone interact. energy: -0.228 local terms energy: -61.919470 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -208.068611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.068611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068611 (E_RNA) where: Base-Base interactions energy: -141.598 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.003 local terms energy: -66.467941 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.943 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: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -165.575923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.575923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.575923 (E_RNA) where: Base-Base interactions energy: -101.980 where: short stacking energy: -51.840 Base-Backbone interact. energy: -0.403 local terms energy: -63.192740 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -9.546 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -139.440388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.440388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.440388 (E_RNA) where: Base-Base interactions energy: -83.490 where: short stacking energy: -53.426 Base-Backbone interact. energy: -0.062 local terms energy: -55.888357 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -142.104700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.104700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.104700 (E_RNA) where: Base-Base interactions energy: -81.788 where: short stacking energy: -51.671 Base-Backbone interact. energy: 0.660 local terms energy: -60.976906 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -11.202 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -82.146755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.146755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.146755 (E_RNA) where: Base-Base interactions energy: -29.258 where: short stacking energy: -29.258 Base-Backbone interact. energy: -0.281 local terms energy: -52.607939 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -90.909825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.909825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.909825 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.457 local terms energy: -55.630682 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -83.836260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.836260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.836260 (E_RNA) where: Base-Base interactions energy: -35.518 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.199 local terms energy: -48.118780 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -1.248 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -222.533357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.533357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.533357 (E_RNA) where: Base-Base interactions energy: -151.520 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.129 local terms energy: -70.884723 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -212.756962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.756962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.756962 (E_RNA) where: Base-Base interactions energy: -141.179 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.071 local terms energy: -71.507108 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -206.096472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.096472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.096472 (E_RNA) where: Base-Base interactions energy: -142.070 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.254 local terms energy: -63.772823 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -160.511277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.511277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.511277 (E_RNA) where: Base-Base interactions energy: -102.618 where: short stacking energy: -52.528 Base-Backbone interact. energy: -0.451 local terms energy: -57.442171 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -10.716 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -209.195966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.195966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.195966 (E_RNA) where: Base-Base interactions energy: -140.212 where: short stacking energy: -69.803 Base-Backbone interact. energy: -0.393 local terms energy: -68.591014 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -157.449645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.449645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.449645 (E_RNA) where: Base-Base interactions energy: -91.657 where: short stacking energy: -61.762 Base-Backbone interact. energy: 0.871 local terms energy: -66.664280 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -147.256146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.256146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.256146 (E_RNA) where: Base-Base interactions energy: -83.754 where: short stacking energy: -46.625 Base-Backbone interact. energy: -0.040 local terms energy: -63.462521 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -11.909 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -94.543056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.543056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.543056 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -36.253 Base-Backbone interact. energy: 2.861 local terms energy: -51.318103 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -82.588528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.588528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.588528 (E_RNA) where: Base-Base interactions energy: -28.730 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.113 local terms energy: -53.744741 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -77.938834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.938834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.938834 (E_RNA) where: Base-Base interactions energy: -25.662 where: short stacking energy: -23.871 Base-Backbone interact. energy: 0.486 local terms energy: -52.762305 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -9.677 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: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -216.597881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.597881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.597881 (E_RNA) where: Base-Base interactions energy: -142.314 where: short stacking energy: -58.825 Base-Backbone interact. energy: -0.085 local terms energy: -74.199114 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -15.875 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -218.397070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.397070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.397070 (E_RNA) where: Base-Base interactions energy: -139.874 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.001 local terms energy: -78.522379 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -19.526 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: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -206.202773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.202773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.202773 (E_RNA) where: Base-Base interactions energy: -137.700 where: short stacking energy: -58.400 Base-Backbone interact. energy: 0.232 local terms energy: -68.734988 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -185.554852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.554852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.554852 (E_RNA) where: Base-Base interactions energy: -128.060 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.020 local terms energy: -57.474792 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -200.015307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.015307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.015307 (E_RNA) where: Base-Base interactions energy: -131.114 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.006 local terms energy: -68.895039 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -141.864093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.864093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.864093 (E_RNA) where: Base-Base interactions energy: -82.621 where: short stacking energy: -55.913 Base-Backbone interact. energy: -0.099 local terms energy: -59.144068 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -8.395 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -149.372037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.372037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.372037 (E_RNA) where: Base-Base interactions energy: -87.567 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.040 local terms energy: -61.764726 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -75.770350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.770350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.770350 (E_RNA) where: Base-Base interactions energy: -19.809 where: short stacking energy: -19.809 Base-Backbone interact. energy: -0.174 local terms energy: -55.787347 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -86.145376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.145376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.145376 (E_RNA) where: Base-Base interactions energy: -25.332 where: short stacking energy: -25.332 Base-Backbone interact. energy: -0.091 local terms energy: -60.722544 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -80.730890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.730890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.730890 (E_RNA) where: Base-Base interactions energy: -29.528 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.139 local terms energy: -51.063731 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -217.675029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.675029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.675029 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -63.892 Base-Backbone interact. energy: -0.100 local terms energy: -74.655615 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -211.631221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.631221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.631221 (E_RNA) where: Base-Base interactions energy: -140.217 where: short stacking energy: -63.087 Base-Backbone interact. energy: -0.150 local terms energy: -71.264259 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.280 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -211.512545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.512545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.512545 (E_RNA) where: Base-Base interactions energy: -139.926 where: short stacking energy: -66.650 Base-Backbone interact. energy: 0.491 local terms energy: -72.077472 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -216.849458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.849458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.849458 (E_RNA) where: Base-Base interactions energy: -145.533 where: short stacking energy: -58.817 Base-Backbone interact. energy: -0.376 local terms energy: -70.941281 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -13.834 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -174.874179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.874179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.874179 (E_RNA) where: Base-Base interactions energy: -112.305 where: short stacking energy: -49.541 Base-Backbone interact. energy: -1.373 local terms energy: -61.196037 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -138.623903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.623903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.623903 (E_RNA) where: Base-Base interactions energy: -77.430 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.108 local terms energy: -61.085752 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -138.229918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.229918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.229918 (E_RNA) where: Base-Base interactions energy: -86.093 where: short stacking energy: -37.001 Base-Backbone interact. energy: 0.264 local terms energy: -52.401269 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -2.749 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -105.572718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.572718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.572718 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.089 local terms energy: -55.146990 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -80.702128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.702128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.702128 (E_RNA) where: Base-Base interactions energy: -32.317 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.361 local terms energy: -48.023387 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -6.893 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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -80.512400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.512400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.512400 (E_RNA) where: Base-Base interactions energy: -45.817 where: short stacking energy: -19.620 Base-Backbone interact. energy: 0.506 local terms energy: -35.202013 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: 5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -213.085260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.085260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.085260 (E_RNA) where: Base-Base interactions energy: -139.938 where: short stacking energy: -55.143 Base-Backbone interact. energy: -0.101 local terms energy: -73.045906 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -199.663260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.663260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.663260 (E_RNA) where: Base-Base interactions energy: -128.543 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.194 local terms energy: -70.926237 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -14.088 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -217.002416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.002416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.002416 (E_RNA) where: Base-Base interactions energy: -140.882 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.736 local terms energy: -75.384435 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -19.262 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: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -192.867852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.867852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.867852 (E_RNA) where: Base-Base interactions energy: -133.532 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.701 local terms energy: -58.635409 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -157.914270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.914270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.914270 (E_RNA) where: Base-Base interactions energy: -95.453 where: short stacking energy: -53.183 Base-Backbone interact. energy: 0.254 local terms energy: -62.714379 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -180.574248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.574248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.574248 (E_RNA) where: Base-Base interactions energy: -123.992 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.009 local terms energy: -56.573467 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -132.005536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.005536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.005536 (E_RNA) where: Base-Base interactions energy: -76.681 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.225 local terms energy: -55.098884 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -98.185619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.185619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.185619 (E_RNA) where: Base-Base interactions energy: -42.792 where: short stacking energy: -42.160 Base-Backbone interact. energy: -0.261 local terms energy: -55.133141 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -85.521882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.521882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.521882 (E_RNA) where: Base-Base interactions energy: -26.494 where: short stacking energy: -26.316 Base-Backbone interact. energy: -0.102 local terms energy: -58.925330 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -88.661937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.661937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.661937 (E_RNA) where: Base-Base interactions energy: -46.219 where: short stacking energy: -33.854 Base-Backbone interact. energy: -0.223 local terms energy: -42.220299 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -217.884016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.884016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.884016 (E_RNA) where: Base-Base interactions energy: -143.134 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.762 local terms energy: -73.988041 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -11.022 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -222.179424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.179424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.179424 (E_RNA) where: Base-Base interactions energy: -149.784 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.029 local terms energy: -72.365952 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -207.173278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.173278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.173278 (E_RNA) where: Base-Base interactions energy: -138.120 where: short stacking energy: -63.811 Base-Backbone interact. energy: -0.012 local terms energy: -69.042078 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -7.652 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -181.728965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.728965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.728965 (E_RNA) where: Base-Base interactions energy: -122.319 where: short stacking energy: -46.044 Base-Backbone interact. energy: -0.126 local terms energy: -59.283300 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -8.089 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -154.380124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.380124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.380124 (E_RNA) where: Base-Base interactions energy: -96.119 where: short stacking energy: -53.256 Base-Backbone interact. energy: -0.025 local terms energy: -58.236194 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -14.271 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -197.611382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.611382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.611382 (E_RNA) where: Base-Base interactions energy: -130.154 where: short stacking energy: -54.106 Base-Backbone interact. energy: -0.044 local terms energy: -67.414212 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -141.754345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.754345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.754345 (E_RNA) where: Base-Base interactions energy: -82.920 where: short stacking energy: -56.368 Base-Backbone interact. energy: -0.007 local terms energy: -58.826551 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -2.480 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -101.832067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.832067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.832067 (E_RNA) where: Base-Base interactions energy: -48.041 where: short stacking energy: -38.922 Base-Backbone interact. energy: -0.029 local terms energy: -53.761556 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -81.268095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.268095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.268095 (E_RNA) where: Base-Base interactions energy: -31.322 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.071 local terms energy: -49.874996 where: bonds (distance) C4'-P energy: -7.641 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -73.323204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.323204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.323204 (E_RNA) where: Base-Base interactions energy: -23.658 where: short stacking energy: -18.635 Base-Backbone interact. energy: -0.017 local terms energy: -49.647909 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -218.531222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.531222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.531222 (E_RNA) where: Base-Base interactions energy: -148.635 where: short stacking energy: -63.332 Base-Backbone interact. energy: 1.463 local terms energy: -71.358778 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -212.752436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.752436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.752436 (E_RNA) where: Base-Base interactions energy: -136.978 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.008 local terms energy: -75.766597 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -192.963922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.963922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.963922 (E_RNA) where: Base-Base interactions energy: -123.230 where: short stacking energy: -40.794 Base-Backbone interact. energy: -0.849 local terms energy: -68.884282 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -10.983 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -191.989361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.989361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.989361 (E_RNA) where: Base-Base interactions energy: -124.443 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.207 local terms energy: -67.339381 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -188.757835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.757835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.757835 (E_RNA) where: Base-Base interactions energy: -127.922 where: short stacking energy: -55.176 Base-Backbone interact. energy: -0.006 local terms energy: -60.829875 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -13.913 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -141.223670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.223670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.223670 (E_RNA) where: Base-Base interactions energy: -85.799 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.328 local terms energy: -55.097244 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -8.721 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -145.581383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.581383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.581383 (E_RNA) where: Base-Base interactions energy: -86.507 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.782 local terms energy: -58.292039 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -92.428645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.428645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.428645 (E_RNA) where: Base-Base interactions energy: -45.413 where: short stacking energy: -11.992 Base-Backbone interact. energy: -0.769 local terms energy: -46.246638 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -8.573 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -86.989521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.989521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.989521 (E_RNA) where: Base-Base interactions energy: -33.638 where: short stacking energy: -30.879 Base-Backbone interact. energy: -1.548 local terms energy: -51.803530 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -3.500 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -7.585 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -81.391136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.391136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.391136 (E_RNA) where: Base-Base interactions energy: -30.325 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.171 local terms energy: -50.895492 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -221.506070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.506070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.506070 (E_RNA) where: Base-Base interactions energy: -143.380 where: short stacking energy: -63.591 Base-Backbone interact. energy: -0.621 local terms energy: -77.504617 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -200.024779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.024779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.024779 (E_RNA) where: Base-Base interactions energy: -130.700 where: short stacking energy: -49.318 Base-Backbone interact. energy: -0.295 local terms energy: -69.029078 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -204.802225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.802225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.802225 (E_RNA) where: Base-Base interactions energy: -140.524 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.649 local terms energy: -63.628716 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -8.486 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -152.563638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.563638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.563638 (E_RNA) where: Base-Base interactions energy: -94.050 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.101 local terms energy: -58.411842 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -190.708107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.708107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.708107 (E_RNA) where: Base-Base interactions energy: -129.962 where: short stacking energy: -57.692 Base-Backbone interact. energy: -0.146 local terms energy: -60.599960 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -13.034 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -136.101007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.101007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.101007 (E_RNA) where: Base-Base interactions energy: -72.448 where: short stacking energy: -41.421 Base-Backbone interact. energy: -0.094 local terms energy: -63.559568 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -11.733 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -140.534151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.534151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.534151 (E_RNA) where: Base-Base interactions energy: -81.539 where: short stacking energy: -48.280 Base-Backbone interact. energy: -0.008 local terms energy: -58.987013 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -117.327228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.327228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.327228 (E_RNA) where: Base-Base interactions energy: -66.696 where: short stacking energy: -36.012 Base-Backbone interact. energy: -0.265 local terms energy: -50.366038 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -92.041660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.041660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.041660 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -38.815 Base-Backbone interact. energy: -0.068 local terms energy: -53.158646 where: bonds (distance) C4'-P energy: -3.495 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -78.420345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.420345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.420345 (E_RNA) where: Base-Base interactions energy: -33.221 where: short stacking energy: -30.875 Base-Backbone interact. energy: -0.261 local terms energy: -44.938685 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -220.291923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.291923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.291923 (E_RNA) where: Base-Base interactions energy: -151.101 where: short stacking energy: -50.758 Base-Backbone interact. energy: -1.380 local terms energy: -67.811195 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -214.271854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.271854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271854 (E_RNA) where: Base-Base interactions energy: -141.224 where: short stacking energy: -72.651 Base-Backbone interact. energy: 1.185 local terms energy: -74.232770 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -220.245184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.245184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.245184 (E_RNA) where: Base-Base interactions energy: -148.341 where: short stacking energy: -63.701 Base-Backbone interact. energy: -0.091 local terms energy: -71.813435 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -18.749 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -166.689229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.689229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.689229 (E_RNA) where: Base-Base interactions energy: -102.895 where: short stacking energy: -58.840 Base-Backbone interact. energy: 0.233 local terms energy: -64.027368 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -196.029968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.029968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.029968 (E_RNA) where: Base-Base interactions energy: -133.805 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.339 local terms energy: -61.886284 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -156.684807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.684807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.684807 (E_RNA) where: Base-Base interactions energy: -95.294 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.182 local terms energy: -61.208223 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -13.501 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -133.686171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.686171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.686171 (E_RNA) where: Base-Base interactions energy: -77.369 where: short stacking energy: -39.322 Base-Backbone interact. energy: -0.334 local terms energy: -55.983550 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -4.459 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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -99.494452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.494452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.494452 (E_RNA) where: Base-Base interactions energy: -42.360 where: short stacking energy: -42.360 Base-Backbone interact. energy: 0.568 local terms energy: -57.702414 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -86.645718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.645718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.645718 (E_RNA) where: Base-Base interactions energy: -32.968 where: short stacking energy: -24.483 Base-Backbone interact. energy: -0.116 local terms energy: -53.562134 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -106.197428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.197428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.197428 (E_RNA) where: Base-Base interactions energy: -56.021 where: short stacking energy: -27.686 Base-Backbone interact. energy: 1.254 local terms energy: -51.429928 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -202.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.822056 (E_RNA) where: Base-Base interactions energy: -128.722 where: short stacking energy: -58.934 Base-Backbone interact. energy: -0.206 local terms energy: -73.894455 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -12.681 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -219.725164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.725164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.725164 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.005 local terms energy: -70.919534 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -214.652696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.652696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.652696 (E_RNA) where: Base-Base interactions energy: -142.950 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.466 local terms energy: -71.236652 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -18.297 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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -196.033144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.033144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.033144 (E_RNA) where: Base-Base interactions energy: -133.200 where: short stacking energy: -54.738 Base-Backbone interact. energy: -0.188 local terms energy: -62.644531 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -155.411235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.411235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.411235 (E_RNA) where: Base-Base interactions energy: -93.989 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.456 local terms energy: -60.965566 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -7.149 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -151.549972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.549972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.549972 (E_RNA) where: Base-Base interactions energy: -91.077 where: short stacking energy: -51.560 Base-Backbone interact. energy: -0.126 local terms energy: -60.347020 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -11.475 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -150.243376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.243376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.243376 (E_RNA) where: Base-Base interactions energy: -92.037 where: short stacking energy: -45.943 Base-Backbone interact. energy: -0.029 local terms energy: -58.176783 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -85.051075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.051075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.051075 (E_RNA) where: Base-Base interactions energy: -33.232 where: short stacking energy: -29.921 Base-Backbone interact. energy: 0.434 local terms energy: -52.252596 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -4.135 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: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -83.129747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.129747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.129747 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -34.569 Base-Backbone interact. energy: -0.163 local terms energy: -45.991116 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -1.393 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -111.354139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.354139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.354139 (E_RNA) where: Base-Base interactions energy: -63.087 where: short stacking energy: -36.246 Base-Backbone interact. energy: -0.225 local terms energy: -48.042776 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -4.042 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -209.885240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.885240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.885240 (E_RNA) where: Base-Base interactions energy: -150.646 where: short stacking energy: -51.969 Base-Backbone interact. energy: -0.025 local terms energy: -59.214399 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -13.972 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -219.315266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.315266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.315266 (E_RNA) where: Base-Base interactions energy: -146.360 where: short stacking energy: -63.771 Base-Backbone interact. energy: 0.016 local terms energy: -72.970859 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -210.954632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.954632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.954632 (E_RNA) where: Base-Base interactions energy: -138.907 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.004 local terms energy: -72.044471 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -4.080 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -193.447798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.447798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.447798 (E_RNA) where: Base-Base interactions energy: -134.912 where: short stacking energy: -57.645 Base-Backbone interact. energy: -0.509 local terms energy: -58.026835 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -11.051 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -167.151061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.151061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.151061 (E_RNA) where: Base-Base interactions energy: -108.749 where: short stacking energy: -58.758 Base-Backbone interact. energy: 0.406 local terms energy: -58.809029 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -10.757 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -140.928403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.928403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.928403 (E_RNA) where: Base-Base interactions energy: -78.940 where: short stacking energy: -54.929 Base-Backbone interact. energy: -0.065 local terms energy: -61.923178 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -97.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.583179 (E_RNA) where: Base-Base interactions energy: -39.394 where: short stacking energy: -39.830 Base-Backbone interact. energy: -0.010 local terms energy: -58.179546 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -137.401277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.401277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.401277 (E_RNA) where: Base-Base interactions energy: -77.969 where: short stacking energy: -37.893 Base-Backbone interact. energy: -0.015 local terms energy: -59.417373 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -96.497000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.497000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.497000 (E_RNA) where: Base-Base interactions energy: -38.535 where: short stacking energy: -35.921 Base-Backbone interact. energy: 0.307 local terms energy: -58.269056 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -8.321 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -84.339883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.339883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.339883 (E_RNA) where: Base-Base interactions energy: -31.691 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.177 local terms energy: -52.472651 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -210.485030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.485030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.485030 (E_RNA) where: Base-Base interactions energy: -145.337 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.335 local terms energy: -64.812575 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -205.090551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.090551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.090551 (E_RNA) where: Base-Base interactions energy: -142.342 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.074 local terms energy: -62.674536 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -213.069098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.069098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.069098 (E_RNA) where: Base-Base interactions energy: -135.850 where: short stacking energy: -58.841 Base-Backbone interact. energy: -0.036 local terms energy: -77.183744 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -17.673 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -197.417208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.417208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.417208 (E_RNA) where: Base-Base interactions energy: -127.578 where: short stacking energy: -63.309 Base-Backbone interact. energy: 0.279 local terms energy: -70.118408 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -17.668 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -158.370216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.370216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.370216 (E_RNA) where: Base-Base interactions energy: -106.672 where: short stacking energy: -40.536 Base-Backbone interact. energy: -0.244 local terms energy: -51.454288 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -103.329578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.329578 (E_RNA) where: Base-Base interactions energy: -41.009 where: short stacking energy: -32.798 Base-Backbone interact. energy: -0.004 local terms energy: -62.315998 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -7.420 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: 123 Temperature: 1.200000 Total energy: -126.961838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.961838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.961838 (E_RNA) where: Base-Base interactions energy: -64.150 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.255 local terms energy: -62.557075 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -91.384621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.384621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.384621 (E_RNA) where: Base-Base interactions energy: -35.852 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.095 local terms energy: -55.437004 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -88.832626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.832626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.832626 (E_RNA) where: Base-Base interactions energy: -40.316 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.007 local terms energy: -48.510249 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -79.461600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.461600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.461600 (E_RNA) where: Base-Base interactions energy: -36.170 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.151 local terms energy: -43.140702 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -9.283 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -208.686185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.686185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.686185 (E_RNA) where: Base-Base interactions energy: -143.893 where: short stacking energy: -51.399 Base-Backbone interact. energy: -0.207 local terms energy: -64.586326 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -11.361 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -221.614280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.614280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.614280 (E_RNA) where: Base-Base interactions energy: -146.973 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.003 local terms energy: -74.637622 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -214.516613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.516613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.516613 (E_RNA) where: Base-Base interactions energy: -146.715 where: short stacking energy: -65.168 Base-Backbone interact. energy: -0.007 local terms energy: -67.794092 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -197.911785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.911785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.911785 (E_RNA) where: Base-Base interactions energy: -138.263 where: short stacking energy: -60.150 Base-Backbone interact. energy: 0.180 local terms energy: -59.828804 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -14.855 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -156.324201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.324201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.324201 (E_RNA) where: Base-Base interactions energy: -98.985 where: short stacking energy: -44.660 Base-Backbone interact. energy: -0.609 local terms energy: -56.730775 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -9.658 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -97.918773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.918773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.918773 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.031 local terms energy: -55.047366 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -117.096356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.096356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.096356 (E_RNA) where: Base-Base interactions energy: -62.088 where: short stacking energy: -32.262 Base-Backbone interact. energy: -0.807 local terms energy: -54.200677 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -6.235 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: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -93.164631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.164631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.164631 (E_RNA) where: Base-Base interactions energy: -40.583 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.055 local terms energy: -52.526103 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -3.711 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -89.735220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.735220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.735220 (E_RNA) where: Base-Base interactions energy: -30.172 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.081 local terms energy: -59.482816 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -91.125894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.125894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.125894 (E_RNA) where: Base-Base interactions energy: -42.614 where: short stacking energy: -34.688 Base-Backbone interact. energy: -0.103 local terms energy: -48.408977 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -3.839 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -208.888158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.888158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.888158 (E_RNA) where: Base-Base interactions energy: -146.746 where: short stacking energy: -55.942 Base-Backbone interact. energy: -0.475 local terms energy: -61.667266 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -224.907196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.907196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.907196 (E_RNA) where: Base-Base interactions energy: -147.856 where: short stacking energy: -72.550 Base-Backbone interact. energy: -0.001 local terms energy: -77.049653 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -216.826741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.826741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.826741 (E_RNA) where: Base-Base interactions energy: -138.156 where: short stacking energy: -67.798 Base-Backbone interact. energy: 0.164 local terms energy: -78.834317 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -206.756610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.756610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.756610 (E_RNA) where: Base-Base interactions energy: -137.575 where: short stacking energy: -52.678 Base-Backbone interact. energy: -0.145 local terms energy: -69.036334 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -173.619928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.619928 (E_RNA) where: Base-Base interactions energy: -105.534 where: short stacking energy: -49.904 Base-Backbone interact. energy: -0.353 local terms energy: -67.732651 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -134.612024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.612024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.612024 (E_RNA) where: Base-Base interactions energy: -77.392 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.809 local terms energy: -56.411051 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -91.386430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.386430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.386430 (E_RNA) where: Base-Base interactions energy: -35.890 where: short stacking energy: -36.890 Base-Backbone interact. energy: -0.157 local terms energy: -55.339896 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -88.852235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.852235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.852235 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -35.799 Base-Backbone interact. energy: -0.060 local terms energy: -51.949621 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -86.192355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.192355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.192355 (E_RNA) where: Base-Base interactions energy: -42.249 where: short stacking energy: -37.260 Base-Backbone interact. energy: 0.928 local terms energy: -44.871039 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -4.043 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -83.606544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.606544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.606544 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -23.344 Base-Backbone interact. energy: 0.205 local terms energy: -46.347697 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -231.332580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.332580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.332580 (E_RNA) where: Base-Base interactions energy: -154.955 where: short stacking energy: -75.668 Base-Backbone interact. energy: -0.275 local terms energy: -76.103094 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -204.212951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.212951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.212951 (E_RNA) where: Base-Base interactions energy: -133.672 where: short stacking energy: -56.843 Base-Backbone interact. energy: 0.409 local terms energy: -70.949888 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -203.706028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.706028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.706028 (E_RNA) where: Base-Base interactions energy: -123.490 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.002 local terms energy: -80.213236 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -187.418679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.418679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.418679 (E_RNA) where: Base-Base interactions energy: -123.009 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.205 local terms energy: -64.204477 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -198.845191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.845191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.845191 (E_RNA) where: Base-Base interactions energy: -127.146 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.430 local terms energy: -71.269160 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -14.361 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -119.647813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.647813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.647813 (E_RNA) where: Base-Base interactions energy: -60.953 where: short stacking energy: -39.765 Base-Backbone interact. energy: -0.880 local terms energy: -57.814594 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -90.330789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.330789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.330789 (E_RNA) where: Base-Base interactions energy: -43.644 where: short stacking energy: -32.091 Base-Backbone interact. energy: 0.736 local terms energy: -47.423193 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -11.020 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -7.268 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -89.188999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.188999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.188999 (E_RNA) where: Base-Base interactions energy: -40.421 where: short stacking energy: -32.061 Base-Backbone interact. energy: -0.380 local terms energy: -48.388068 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -86.105215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.105215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.105215 (E_RNA) where: Base-Base interactions energy: -34.987 where: short stacking energy: -30.178 Base-Backbone interact. energy: 1.113 local terms energy: -52.231504 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -81.171020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.171020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.171020 (E_RNA) where: Base-Base interactions energy: -32.875 where: short stacking energy: -23.282 Base-Backbone interact. energy: -0.041 local terms energy: -48.254347 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -9.262 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -225.370432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.370432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.370432 (E_RNA) where: Base-Base interactions energy: -142.542 where: short stacking energy: -67.682 Base-Backbone interact. energy: -0.001 local terms energy: -82.827067 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -19.840 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -210.497773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.497773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.497773 (E_RNA) where: Base-Base interactions energy: -139.501 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.015 local terms energy: -70.982162 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -203.264983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.264983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.264983 (E_RNA) where: Base-Base interactions energy: -138.460 where: short stacking energy: -51.852 Base-Backbone interact. energy: -1.090 local terms energy: -63.714867 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -205.081728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.081728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.081728 (E_RNA) where: Base-Base interactions energy: -133.598 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.001 local terms energy: -71.482700 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -183.785879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.785879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.785879 (E_RNA) where: Base-Base interactions energy: -114.443 where: short stacking energy: -56.307 Base-Backbone interact. energy: -0.638 local terms energy: -68.705443 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -101.196863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.196863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.196863 (E_RNA) where: Base-Base interactions energy: -57.958 where: short stacking energy: -40.340 Base-Backbone interact. energy: 0.793 local terms energy: -44.031385 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -7.803 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -118.166861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.166861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.166861 (E_RNA) where: Base-Base interactions energy: -71.878 where: short stacking energy: -35.839 Base-Backbone interact. energy: -0.161 local terms energy: -46.127874 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -1.509 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -94.817182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.817182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.817182 (E_RNA) where: Base-Base interactions energy: -49.012 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.098 local terms energy: -45.707082 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -85.981312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.981312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.981312 (E_RNA) where: Base-Base interactions energy: -22.277 where: short stacking energy: -20.982 Base-Backbone interact. energy: 0.842 local terms energy: -64.546737 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -96.078311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.078311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.078311 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -32.913 Base-Backbone interact. energy: -1.161 local terms energy: -42.956297 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -223.571728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.571728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.571728 (E_RNA) where: Base-Base interactions energy: -145.296 where: short stacking energy: -69.891 Base-Backbone interact. energy: -0.798 local terms energy: -77.478484 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -19.656 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -222.574612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.574612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.574612 (E_RNA) where: Base-Base interactions energy: -145.777 where: short stacking energy: -71.694 Base-Backbone interact. energy: -0.004 local terms energy: -76.793773 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -221.064224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.064224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.064224 (E_RNA) where: Base-Base interactions energy: -150.218 where: short stacking energy: -60.460 Base-Backbone interact. energy: 1.617 local terms energy: -72.462474 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -14.414 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -190.578900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.578900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.578900 (E_RNA) where: Base-Base interactions energy: -130.074 where: short stacking energy: -44.811 Base-Backbone interact. energy: 0.416 local terms energy: -60.920868 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -178.073735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.073735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.073735 (E_RNA) where: Base-Base interactions energy: -113.355 where: short stacking energy: -58.783 Base-Backbone interact. energy: -0.352 local terms energy: -64.366556 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -118.524298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.524298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.524298 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -31.202 Base-Backbone interact. energy: 1.474 local terms energy: -54.130194 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -135.862377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.862377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.862377 (E_RNA) where: Base-Base interactions energy: -78.279 where: short stacking energy: -33.052 Base-Backbone interact. energy: -0.129 local terms energy: -57.454559 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -7.534 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -91.622463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.622463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.622463 (E_RNA) where: Base-Base interactions energy: -33.347 where: short stacking energy: -30.674 Base-Backbone interact. energy: 0.643 local terms energy: -58.918150 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -8.569 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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -90.022402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.022402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.022402 (E_RNA) where: Base-Base interactions energy: -40.120 where: short stacking energy: -31.503 Base-Backbone interact. energy: -0.383 local terms energy: -49.519446 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -88.213850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.213850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.213850 (E_RNA) where: Base-Base interactions energy: -46.756 where: short stacking energy: -22.071 Base-Backbone interact. energy: -1.025 local terms energy: -40.433406 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: 0.770 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -225.304332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.304332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.304332 (E_RNA) where: Base-Base interactions energy: -148.822 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.005 local terms energy: -76.477664 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -208.540431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.540431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.540431 (E_RNA) where: Base-Base interactions energy: -145.495 where: short stacking energy: -61.951 Base-Backbone interact. energy: -0.065 local terms energy: -62.980244 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -214.247893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.247893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.247893 (E_RNA) where: Base-Base interactions energy: -139.713 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.084 local terms energy: -74.451269 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -9.694 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -195.070895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.070895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.070895 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -45.511 Base-Backbone interact. energy: -1.538 local terms energy: -60.954183 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -157.502284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.502284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.502284 (E_RNA) where: Base-Base interactions energy: -98.071 where: short stacking energy: -49.415 Base-Backbone interact. energy: -0.588 local terms energy: -58.843775 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -143.621435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.621435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.621435 (E_RNA) where: Base-Base interactions energy: -80.902 where: short stacking energy: -52.576 Base-Backbone interact. energy: -0.121 local terms energy: -62.598066 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -7.632 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -108.844722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844722 (E_RNA) where: Base-Base interactions energy: -48.998 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.037 local terms energy: -59.809499 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -12.252 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: 129 Temperature: 1.250000 Total energy: -107.443581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.443581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.443581 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -27.756 Base-Backbone interact. energy: -0.199 local terms energy: -61.423893 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -83.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.966220 (E_RNA) where: Base-Base interactions energy: -31.910 where: short stacking energy: -23.349 Base-Backbone interact. energy: -0.372 local terms energy: -51.684953 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: 0.420 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -81.649985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.649985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.649985 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -22.849 Base-Backbone interact. energy: -0.248 local terms energy: -42.506596 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -219.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.626987 (E_RNA) where: Base-Base interactions energy: -138.680 where: short stacking energy: -60.003 Base-Backbone interact. energy: -1.465 local terms energy: -79.482399 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -207.964507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.964507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.964507 (E_RNA) where: Base-Base interactions energy: -143.854 where: short stacking energy: -61.767 Base-Backbone interact. energy: -0.036 local terms energy: -64.074528 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -12.381 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -201.483398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.483398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.483398 (E_RNA) where: Base-Base interactions energy: -135.992 where: short stacking energy: -59.229 Base-Backbone interact. energy: -0.097 local terms energy: -65.394170 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -197.512014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.512014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.512014 (E_RNA) where: Base-Base interactions energy: -133.024 where: short stacking energy: -49.694 Base-Backbone interact. energy: -0.161 local terms energy: -64.327783 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -152.132673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.132673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.132673 (E_RNA) where: Base-Base interactions energy: -89.921 where: short stacking energy: -52.673 Base-Backbone interact. energy: -0.840 local terms energy: -61.372059 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -174.278707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.278707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.278707 (E_RNA) where: Base-Base interactions energy: -112.056 where: short stacking energy: -55.764 Base-Backbone interact. energy: -0.221 local terms energy: -62.002148 where: bonds (distance) C4'-P energy: -8.307 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -105.173294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.173294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.173294 (E_RNA) where: Base-Base interactions energy: -53.416 where: short stacking energy: -37.434 Base-Backbone interact. energy: -0.030 local terms energy: -51.727275 where: bonds (distance) C4'-P energy: -7.839 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -93.476436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.476436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.476436 (E_RNA) where: Base-Base interactions energy: -40.659 where: short stacking energy: -40.659 Base-Backbone interact. energy: -0.003 local terms energy: -52.814138 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -85.045170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.045170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.045170 (E_RNA) where: Base-Base interactions energy: -35.024 where: short stacking energy: -32.624 Base-Backbone interact. energy: 1.531 local terms energy: -51.551996 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -6.574 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -90.352422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.352422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.352422 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -38.154 Base-Backbone interact. energy: -0.044 local terms energy: -52.039720 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -221.150065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.150065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.150065 (E_RNA) where: Base-Base interactions energy: -142.869 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.100 local terms energy: -78.180942 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -20.555 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: 131 Temperature: 0.950000 Total energy: -208.393783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.393783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.393783 (E_RNA) where: Base-Base interactions energy: -142.067 where: short stacking energy: -59.177 Base-Backbone interact. energy: -0.012 local terms energy: -66.315218 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -203.556430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.556430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.556430 (E_RNA) where: Base-Base interactions energy: -142.508 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.087 local terms energy: -60.961698 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -186.292456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.292456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.292456 (E_RNA) where: Base-Base interactions energy: -125.005 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.774 local terms energy: -60.513872 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -148.430379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.430379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.430379 (E_RNA) where: Base-Base interactions energy: -82.207 where: short stacking energy: -50.188 Base-Backbone interact. energy: -0.067 local terms energy: -66.156678 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -11.438 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -163.993527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.993527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.993527 (E_RNA) where: Base-Base interactions energy: -97.187 where: short stacking energy: -51.097 Base-Backbone interact. energy: -0.642 local terms energy: -66.165441 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -110.103893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.103893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.103893 (E_RNA) where: Base-Base interactions energy: -48.396 where: short stacking energy: -17.853 Base-Backbone interact. energy: -0.146 local terms energy: -61.561689 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -90.407008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.407008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.407008 (E_RNA) where: Base-Base interactions energy: -46.303 where: short stacking energy: -33.652 Base-Backbone interact. energy: -0.129 local terms energy: -43.975095 where: bonds (distance) C4'-P energy: -4.428 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -77.861195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.861195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.861195 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -29.158 Base-Backbone interact. energy: 0.058 local terms energy: -41.458344 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -80.787859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.787859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.787859 (E_RNA) where: Base-Base interactions energy: -29.802 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.402 local terms energy: -50.584200 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -9.686 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -223.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.558224 (E_RNA) where: Base-Base interactions energy: -147.164 where: short stacking energy: -68.896 Base-Backbone interact. energy: 0.065 local terms energy: -76.458850 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -219.730874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.730874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.730874 (E_RNA) where: Base-Base interactions energy: -149.832 where: short stacking energy: -75.659 Base-Backbone interact. energy: -0.042 local terms energy: -69.856247 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -213.001554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.001554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.001554 (E_RNA) where: Base-Base interactions energy: -140.034 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.084 local terms energy: -72.883693 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -20.958 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -181.312546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.312546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.312546 (E_RNA) where: Base-Base interactions energy: -121.933 where: short stacking energy: -45.473 Base-Backbone interact. energy: -0.500 local terms energy: -58.880147 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -158.312360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.312360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.312360 (E_RNA) where: Base-Base interactions energy: -90.180 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.018 local terms energy: -68.114636 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -163.298071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.298071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.298071 (E_RNA) where: Base-Base interactions energy: -101.962 where: short stacking energy: -52.966 Base-Backbone interact. energy: -0.511 local terms energy: -60.825070 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -97.320373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.320373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.320373 (E_RNA) where: Base-Base interactions energy: -45.442 where: short stacking energy: -33.308 Base-Backbone interact. energy: -0.138 local terms energy: -51.741204 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -85.829864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.829864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.829864 (E_RNA) where: Base-Base interactions energy: -43.458 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.198 local terms energy: -42.173884 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: 1.656 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -82.676066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.676066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.676066 (E_RNA) where: Base-Base interactions energy: -36.823 where: short stacking energy: -36.753 Base-Backbone interact. energy: -0.029 local terms energy: -45.823792 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -7.005 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -90.217721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.217721 (E_RNA) where: Base-Base interactions energy: -47.454 where: short stacking energy: -17.581 Base-Backbone interact. energy: 0.447 local terms energy: -43.211017 where: bonds (distance) C4'-P energy: -8.017 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -215.754400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.754400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.754400 (E_RNA) where: Base-Base interactions energy: -139.773 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.044 local terms energy: -75.937016 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -16.112 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -214.950923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.950923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.950923 (E_RNA) where: Base-Base interactions energy: -149.679 where: short stacking energy: -64.072 Base-Backbone interact. energy: -0.006 local terms energy: -65.266037 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -15.784 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: 133 Temperature: 1.000000 Total energy: -208.791122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.791122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.791122 (E_RNA) where: Base-Base interactions energy: -137.738 where: short stacking energy: -66.971 Base-Backbone interact. energy: 0.096 local terms energy: -71.149363 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -183.738818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.738818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.738818 (E_RNA) where: Base-Base interactions energy: -116.635 where: short stacking energy: -52.107 Base-Backbone interact. energy: -0.217 local terms energy: -66.886998 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -140.813075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.813075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.813075 (E_RNA) where: Base-Base interactions energy: -81.124 where: short stacking energy: -38.229 Base-Backbone interact. energy: -1.859 local terms energy: -57.829970 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -153.124360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.124360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.124360 (E_RNA) where: Base-Base interactions energy: -90.018 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.015 local terms energy: -63.091924 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -8.643 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -107.934974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.934974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.934974 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -36.290 Base-Backbone interact. energy: 0.385 local terms energy: -56.557894 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -103.976991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.976991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.976991 (E_RNA) where: Base-Base interactions energy: -47.724 where: short stacking energy: -44.340 Base-Backbone interact. energy: -0.118 local terms energy: -56.135297 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -74.194639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.194639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.194639 (E_RNA) where: Base-Base interactions energy: -25.112 where: short stacking energy: -20.368 Base-Backbone interact. energy: 3.768 local terms energy: -52.850684 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -10.145 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -91.144399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.144399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.144399 (E_RNA) where: Base-Base interactions energy: -48.724 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.093 local terms energy: -42.326751 where: bonds (distance) C4'-P energy: -9.927 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -10.148 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -219.105835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.105835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.105835 (E_RNA) where: Base-Base interactions energy: -140.698 where: short stacking energy: -65.583 Base-Backbone interact. energy: -0.003 local terms energy: -78.404517 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -220.293021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.293021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.293021 (E_RNA) where: Base-Base interactions energy: -145.578 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.062 local terms energy: -74.652996 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -217.558334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.558334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.558334 (E_RNA) where: Base-Base interactions energy: -146.463 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.001 local terms energy: -71.094133 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -18.435 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -198.404979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.404979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.404979 (E_RNA) where: Base-Base interactions energy: -135.196 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.205 local terms energy: -63.004018 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -153.758192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.758192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.758192 (E_RNA) where: Base-Base interactions energy: -92.742 where: short stacking energy: -55.745 Base-Backbone interact. energy: 0.574 local terms energy: -61.590692 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -9.793 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -128.387778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.387778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.387778 (E_RNA) where: Base-Base interactions energy: -77.552 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.100 local terms energy: -50.735341 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -7.956 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -89.665737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.665737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.665737 (E_RNA) where: Base-Base interactions energy: -45.962 where: short stacking energy: -25.293 Base-Backbone interact. energy: 0.837 local terms energy: -44.540500 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -135.523647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.523647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.523647 (E_RNA) where: Base-Base interactions energy: -76.860 where: short stacking energy: -29.291 Base-Backbone interact. energy: -0.545 local terms energy: -58.118446 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -91.975688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.975688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.975688 (E_RNA) where: Base-Base interactions energy: -44.309 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.102 local terms energy: -47.565274 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -6.057 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -6.176 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -86.605445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.605445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.605445 (E_RNA) where: Base-Base interactions energy: -40.554 where: short stacking energy: -36.966 Base-Backbone interact. energy: -0.180 local terms energy: -45.871190 where: bonds (distance) C4'-P energy: -6.816 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -222.901563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.901563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.901563 (E_RNA) where: Base-Base interactions energy: -141.753 where: short stacking energy: -69.457 Base-Backbone interact. energy: -1.549 local terms energy: -79.599758 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -222.679686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.679686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.679686 (E_RNA) where: Base-Base interactions energy: -144.103 where: short stacking energy: -70.362 Base-Backbone interact. energy: -0.061 local terms energy: -78.515606 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -19.711 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: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -212.993345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.993345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.993345 (E_RNA) where: Base-Base interactions energy: -151.356 where: short stacking energy: -67.243 Base-Backbone interact. energy: -0.431 local terms energy: -61.206611 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -9.436 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -200.599777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.599777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599777 (E_RNA) where: Base-Base interactions energy: -137.388 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.190 local terms energy: -63.021512 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -157.476655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.476655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.476655 (E_RNA) where: Base-Base interactions energy: -97.400 where: short stacking energy: -52.330 Base-Backbone interact. energy: -0.126 local terms energy: -59.950324 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -7.482 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -146.918159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.918159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.918159 (E_RNA) where: Base-Base interactions energy: -96.952 where: short stacking energy: -49.178 Base-Backbone interact. energy: 0.652 local terms energy: -50.618279 where: bonds (distance) C4'-P energy: -5.570 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -8.659 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -92.405085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.405085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.405085 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.155 local terms energy: -49.463501 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -135.665293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.665293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.665293 (E_RNA) where: Base-Base interactions energy: -82.523 where: short stacking energy: -38.010 Base-Backbone interact. energy: -0.025 local terms energy: -53.117229 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -10.118 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -76.624089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.624089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.624089 (E_RNA) where: Base-Base interactions energy: -27.486 where: short stacking energy: -27.486 Base-Backbone interact. energy: -0.028 local terms energy: -49.110198 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -89.566236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.566236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.566236 (E_RNA) where: Base-Base interactions energy: -40.723 where: short stacking energy: -40.723 Base-Backbone interact. energy: 0.362 local terms energy: -49.206037 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -2.610 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -221.288791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.288791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.288791 (E_RNA) where: Base-Base interactions energy: -148.984 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.001 local terms energy: -72.303991 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -9.818 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -224.077833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.077833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.077833 (E_RNA) where: Base-Base interactions energy: -148.070 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.779 local terms energy: -75.227963 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -17.721 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -197.620592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.620592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.620592 (E_RNA) where: Base-Base interactions energy: -137.539 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.210 local terms energy: -59.870718 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -210.419846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.419846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.419846 (E_RNA) where: Base-Base interactions energy: -133.607 where: short stacking energy: -58.428 Base-Backbone interact. energy: 0.615 local terms energy: -77.427278 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -169.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.508330 (E_RNA) where: Base-Base interactions energy: -102.194 where: short stacking energy: -66.561 Base-Backbone interact. energy: 1.129 local terms energy: -68.442785 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -141.226052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.226052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.226052 (E_RNA) where: Base-Base interactions energy: -79.373 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.185 local terms energy: -61.667836 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -11.689 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -133.797870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.797870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.797870 (E_RNA) where: Base-Base interactions energy: -82.003 where: short stacking energy: -40.715 Base-Backbone interact. energy: -0.119 local terms energy: -51.676162 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -95.821734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.821734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.821734 (E_RNA) where: Base-Base interactions energy: -45.732 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.233 local terms energy: -49.857455 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -8.487 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -87.967791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.967791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.967791 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -23.683 Base-Backbone interact. energy: -0.359 local terms energy: -49.286063 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.062 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -82.484443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.484443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.484443 (E_RNA) where: Base-Base interactions energy: -34.638 where: short stacking energy: -20.108 Base-Backbone interact. energy: -0.532 local terms energy: -47.314387 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -1.417 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: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -213.776227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.776227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.776227 (E_RNA) where: Base-Base interactions energy: -145.765 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.168 local terms energy: -67.843600 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -204.051603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.051603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.051603 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -59.376 Base-Backbone interact. energy: -0.191 local terms energy: -78.193371 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -12.617 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -208.640403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.640403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.640403 (E_RNA) where: Base-Base interactions energy: -151.572 where: short stacking energy: -62.816 Base-Backbone interact. energy: -0.009 local terms energy: -57.059149 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -15.434 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -204.779838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.779838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.779838 (E_RNA) where: Base-Base interactions energy: -134.442 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.000 local terms energy: -70.337517 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -152.898421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.898421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.898421 (E_RNA) where: Base-Base interactions energy: -93.113 where: short stacking energy: -49.639 Base-Backbone interact. energy: -1.774 local terms energy: -58.012130 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -137.364875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.364875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.364875 (E_RNA) where: Base-Base interactions energy: -77.722 where: short stacking energy: -35.642 Base-Backbone interact. energy: -0.393 local terms energy: -59.249594 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -3.016 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -136.380210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.380210 (E_RNA) where: Base-Base interactions energy: -80.943 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.210 local terms energy: -55.227820 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -89.886637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.886637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.886637 (E_RNA) where: Base-Base interactions energy: -40.046 where: short stacking energy: -34.475 Base-Backbone interact. energy: -0.252 local terms energy: -49.588126 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -8.015 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: 137 Temperature: 1.300000 Total energy: -93.849169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.849169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.849169 (E_RNA) where: Base-Base interactions energy: -40.180 where: short stacking energy: -36.548 Base-Backbone interact. energy: -0.859 local terms energy: -52.810200 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -78.202763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.202763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.202763 (E_RNA) where: Base-Base interactions energy: -24.998 where: short stacking energy: -20.300 Base-Backbone interact. energy: -0.048 local terms energy: -53.156175 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -1.827 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -218.592407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592407 (E_RNA) where: Base-Base interactions energy: -150.009 where: short stacking energy: -57.583 Base-Backbone interact. energy: -0.270 local terms energy: -68.312904 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -12.724 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -218.458986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.458986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.458986 (E_RNA) where: Base-Base interactions energy: -144.490 where: short stacking energy: -60.468 Base-Backbone interact. energy: -0.082 local terms energy: -73.887038 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -208.646883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.646883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.646883 (E_RNA) where: Base-Base interactions energy: -136.553 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.001 local terms energy: -72.093393 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -203.419269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.419269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.419269 (E_RNA) where: Base-Base interactions energy: -142.668 where: short stacking energy: -60.757 Base-Backbone interact. energy: -0.074 local terms energy: -60.677503 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -137.982346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.982346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.982346 (E_RNA) where: Base-Base interactions energy: -82.378 where: short stacking energy: -35.697 Base-Backbone interact. energy: -0.063 local terms energy: -55.541364 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -136.104713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.104713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.104713 (E_RNA) where: Base-Base interactions energy: -83.547 where: short stacking energy: -49.751 Base-Backbone interact. energy: -0.600 local terms energy: -51.957285 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -10.849 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -142.880186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.880186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.880186 (E_RNA) where: Base-Base interactions energy: -77.929 where: short stacking energy: -44.268 Base-Backbone interact. energy: -0.258 local terms energy: -64.693322 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -91.720997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.720997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.720997 (E_RNA) where: Base-Base interactions energy: -48.716 where: short stacking energy: -25.010 Base-Backbone interact. energy: -0.059 local terms energy: -42.945693 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -9.706 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -86.010999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.010999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.010999 (E_RNA) where: Base-Base interactions energy: -34.174 where: short stacking energy: -34.165 Base-Backbone interact. energy: -0.193 local terms energy: -51.643277 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -3.452 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -81.196252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.196252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.196252 (E_RNA) where: Base-Base interactions energy: -41.185 where: short stacking energy: -24.529 Base-Backbone interact. energy: -0.295 local terms energy: -39.716547 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -216.407451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.407451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.407451 (E_RNA) where: Base-Base interactions energy: -148.534 where: short stacking energy: -57.660 Base-Backbone interact. energy: -0.255 local terms energy: -67.618600 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -12.859 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -211.929714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.929714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.929714 (E_RNA) where: Base-Base interactions energy: -142.689 where: short stacking energy: -56.846 Base-Backbone interact. energy: -1.015 local terms energy: -68.225969 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -209.553574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.553574 (E_RNA) where: Base-Base interactions energy: -139.411 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.716 local terms energy: -69.426709 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -212.911064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.911064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.911064 (E_RNA) where: Base-Base interactions energy: -137.312 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.791 local terms energy: -74.807362 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -160.578790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.578790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.578790 (E_RNA) where: Base-Base interactions energy: -95.168 where: short stacking energy: -55.252 Base-Backbone interact. energy: -0.357 local terms energy: -65.054007 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -11.684 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: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -140.927429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.927429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.927429 (E_RNA) where: Base-Base interactions energy: -91.500 where: short stacking energy: -48.162 Base-Backbone interact. energy: -0.039 local terms energy: -49.388380 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -9.559 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -138.478908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.478908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.478908 (E_RNA) where: Base-Base interactions energy: -83.948 where: short stacking energy: -42.323 Base-Backbone interact. energy: -0.354 local terms energy: -54.177515 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -1.947 tors. eta vs tors. theta energy: -10.113 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -100.857422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.857422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.857422 (E_RNA) where: Base-Base interactions energy: -39.345 where: short stacking energy: -39.345 Base-Backbone interact. energy: -0.021 local terms energy: -61.491185 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -76.157851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.157851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.157851 (E_RNA) where: Base-Base interactions energy: -22.202 where: short stacking energy: -19.650 Base-Backbone interact. energy: -0.126 local terms energy: -53.829781 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.191 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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -76.754756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.754756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.754756 (E_RNA) where: Base-Base interactions energy: -23.750 where: short stacking energy: -23.750 Base-Backbone interact. energy: -0.003 local terms energy: -53.002228 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -4.312 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -224.331983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.331983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.331983 (E_RNA) where: Base-Base interactions energy: -148.734 where: short stacking energy: -67.242 Base-Backbone interact. energy: -0.044 local terms energy: -75.554687 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -17.176 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: 140 Temperature: 0.950000 Total energy: -207.432031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.432031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.432031 (E_RNA) where: Base-Base interactions energy: -137.366 where: short stacking energy: -55.758 Base-Backbone interact. energy: -0.183 local terms energy: -69.882358 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -209.352591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.352591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.352591 (E_RNA) where: Base-Base interactions energy: -133.599 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.776 local terms energy: -74.976991 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -213.601891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.601891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.601891 (E_RNA) where: Base-Base interactions energy: -140.904 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.093 local terms energy: -72.604966 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -161.291153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.291153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.291153 (E_RNA) where: Base-Base interactions energy: -102.666 where: short stacking energy: -61.727 Base-Backbone interact. energy: -0.008 local terms energy: -58.616795 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -155.944335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.944335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.944335 (E_RNA) where: Base-Base interactions energy: -98.403 where: short stacking energy: -54.184 Base-Backbone interact. energy: 0.028 local terms energy: -57.569274 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -135.934102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.934102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.934102 (E_RNA) where: Base-Base interactions energy: -79.609 where: short stacking energy: -42.853 Base-Backbone interact. energy: -0.017 local terms energy: -56.307492 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -95.190161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.190161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.190161 (E_RNA) where: Base-Base interactions energy: -43.194 where: short stacking energy: -39.488 Base-Backbone interact. energy: 0.017 local terms energy: -52.013014 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -88.380772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.380772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.380772 (E_RNA) where: Base-Base interactions energy: -35.068 where: short stacking energy: -32.730 Base-Backbone interact. energy: -0.067 local terms energy: -53.246393 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -4.169 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -86.517538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.517538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.517538 (E_RNA) where: Base-Base interactions energy: -37.663 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.204 local terms energy: -48.649674 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -217.803824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.803824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.803824 (E_RNA) where: Base-Base interactions energy: -143.322 where: short stacking energy: -67.813 Base-Backbone interact. energy: -0.000 local terms energy: -74.481776 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -21.727 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -209.749306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.749306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.749306 (E_RNA) where: Base-Base interactions energy: -142.085 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.012 local terms energy: -67.652341 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -9.763 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -197.881189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.881189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.881189 (E_RNA) where: Base-Base interactions energy: -124.588 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.201 local terms energy: -73.091279 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -207.316631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.316631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.316631 (E_RNA) where: Base-Base interactions energy: -139.989 where: short stacking energy: -61.613 Base-Backbone interact. energy: -1.497 local terms energy: -65.829877 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -162.733302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.733302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.733302 (E_RNA) where: Base-Base interactions energy: -96.561 where: short stacking energy: -47.705 Base-Backbone interact. energy: -0.001 local terms energy: -66.171006 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -142.853410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.853410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.853410 (E_RNA) where: Base-Base interactions energy: -82.191 where: short stacking energy: -45.723 Base-Backbone interact. energy: -0.296 local terms energy: -60.366699 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -9.101 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: 141 Temperature: 1.200000 Total energy: -133.138703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.138703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.138703 (E_RNA) where: Base-Base interactions energy: -79.983 where: short stacking energy: -40.802 Base-Backbone interact. energy: -0.676 local terms energy: -52.478902 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -85.691644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.691644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.691644 (E_RNA) where: Base-Base interactions energy: -32.906 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.524 local terms energy: -52.261348 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -7.845 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -90.633012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.633012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.633012 (E_RNA) where: Base-Base interactions energy: -35.298 where: short stacking energy: -33.519 Base-Backbone interact. energy: -0.115 local terms energy: -55.220808 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -92.900071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.900071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.900071 (E_RNA) where: Base-Base interactions energy: -34.638 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.016 local terms energy: -58.246269 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -222.985701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.985701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.985701 (E_RNA) where: Base-Base interactions energy: -145.380 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.001 local terms energy: -77.604219 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -21.039 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -212.477570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.477570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.477570 (E_RNA) where: Base-Base interactions energy: -136.975 where: short stacking energy: -64.480 Base-Backbone interact. energy: -0.539 local terms energy: -74.963935 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -12.596 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -199.138263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.138263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.138263 (E_RNA) where: Base-Base interactions energy: -136.536 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.132 local terms energy: -62.470635 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -203.902323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.902323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.902323 (E_RNA) where: Base-Base interactions energy: -143.565 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.117 local terms energy: -60.220561 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -144.820500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.820500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.820500 (E_RNA) where: Base-Base interactions energy: -82.709 where: short stacking energy: -45.494 Base-Backbone interact. energy: -0.212 local terms energy: -61.899327 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -144.641269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.641269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.641269 (E_RNA) where: Base-Base interactions energy: -84.501 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.096 local terms energy: -60.044294 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -10.060 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -130.301556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.301556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.301556 (E_RNA) where: Base-Base interactions energy: -76.573 where: short stacking energy: -34.842 Base-Backbone interact. energy: -0.260 local terms energy: -53.468366 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -6.295 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: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -88.766722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.766722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.766722 (E_RNA) where: Base-Base interactions energy: -40.268 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.169 local terms energy: -48.329354 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -4.826 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -88.212088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.212088 (E_RNA) where: Base-Base interactions energy: -29.106 where: short stacking energy: -27.108 Base-Backbone interact. energy: -0.163 local terms energy: -58.943623 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -80.772930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.772930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.772930 (E_RNA) where: Base-Base interactions energy: -28.258 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.106 local terms energy: -52.408715 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -11.079 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -223.030500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.030500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.030500 (E_RNA) where: Base-Base interactions energy: -148.149 where: short stacking energy: -61.796 Base-Backbone interact. energy: -0.728 local terms energy: -74.153460 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -193.003271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.003271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.003271 (E_RNA) where: Base-Base interactions energy: -125.210 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.166 local terms energy: -67.627443 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -209.164717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.164717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164717 (E_RNA) where: Base-Base interactions energy: -141.054 where: short stacking energy: -56.808 Base-Backbone interact. energy: 0.638 local terms energy: -68.748996 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -153.911062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.911062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.911062 (E_RNA) where: Base-Base interactions energy: -92.317 where: short stacking energy: -50.012 Base-Backbone interact. energy: -0.269 local terms energy: -61.325188 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -11.155 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: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -188.541916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.541916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.541916 (E_RNA) where: Base-Base interactions energy: -116.834 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.011 local terms energy: -71.697634 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -146.089817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.089817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.089817 (E_RNA) where: Base-Base interactions energy: -84.678 where: short stacking energy: -42.213 Base-Backbone interact. energy: -0.005 local terms energy: -61.407576 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -129.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.491567 (E_RNA) where: Base-Base interactions energy: -69.114 where: short stacking energy: -32.128 Base-Backbone interact. energy: -0.213 local terms energy: -60.164732 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -78.860633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.860633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.860633 (E_RNA) where: Base-Base interactions energy: -22.412 where: short stacking energy: -19.868 Base-Backbone interact. energy: -0.188 local terms energy: -56.260928 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -90.051358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.051358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.051358 (E_RNA) where: Base-Base interactions energy: -31.818 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.376 local terms energy: -57.857438 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -9.592 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: 143 Temperature: 1.350000 Total energy: -82.203892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.203892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.203892 (E_RNA) where: Base-Base interactions energy: -47.783 where: short stacking energy: -32.523 Base-Backbone interact. energy: -0.831 local terms energy: -33.590247 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -9.893 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -6.967 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: 144 Temperature: 0.900000 Total energy: -227.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.799043 (E_RNA) where: Base-Base interactions energy: -149.584 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.038 local terms energy: -78.176681 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -12.173 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -213.410019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.410019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.410019 (E_RNA) where: Base-Base interactions energy: -140.625 where: short stacking energy: -60.363 Base-Backbone interact. energy: -0.500 local terms energy: -72.284423 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -16.946 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -212.025229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.025229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.025229 (E_RNA) where: Base-Base interactions energy: -142.398 where: short stacking energy: -70.201 Base-Backbone interact. energy: 0.842 local terms energy: -70.469824 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -167.535774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.535774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.535774 (E_RNA) where: Base-Base interactions energy: -102.251 where: short stacking energy: -52.726 Base-Backbone interact. energy: 0.549 local terms energy: -65.833100 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -13.801 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -193.639153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.639153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.639153 (E_RNA) where: Base-Base interactions energy: -132.192 where: short stacking energy: -63.270 Base-Backbone interact. energy: 0.797 local terms energy: -62.243479 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -143.381872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.381872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.381872 (E_RNA) where: Base-Base interactions energy: -80.209 where: short stacking energy: -53.020 Base-Backbone interact. energy: -0.012 local terms energy: -63.161106 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -134.439244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.439244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.439244 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -37.086 Base-Backbone interact. energy: -0.134 local terms energy: -56.546864 where: bonds (distance) C4'-P energy: -7.997 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -90.243024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.243024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.243024 (E_RNA) where: Base-Base interactions energy: -40.909 where: short stacking energy: -27.466 Base-Backbone interact. energy: -0.989 local terms energy: -48.344664 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -87.353306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.353306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.353306 (E_RNA) where: Base-Base interactions energy: -35.298 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.235 local terms energy: -51.820360 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -113.179067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.179067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.179067 (E_RNA) where: Base-Base interactions energy: -65.341 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.024 local terms energy: -47.814456 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -10.476 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -217.264414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.264414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.264414 (E_RNA) where: Base-Base interactions energy: -145.482 where: short stacking energy: -72.151 Base-Backbone interact. energy: -0.320 local terms energy: -71.463019 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -218.707418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.707418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.707418 (E_RNA) where: Base-Base interactions energy: -143.669 where: short stacking energy: -67.989 Base-Backbone interact. energy: -0.480 local terms energy: -74.558874 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -10.472 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -210.036776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.036776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.036776 (E_RNA) where: Base-Base interactions energy: -140.701 where: short stacking energy: -65.051 Base-Backbone interact. energy: -0.037 local terms energy: -69.299097 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -189.307577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.307577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.307577 (E_RNA) where: Base-Base interactions energy: -123.512 where: short stacking energy: -54.085 Base-Backbone interact. energy: 0.233 local terms energy: -66.029498 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -13.155 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -143.878505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.878505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.878505 (E_RNA) where: Base-Base interactions energy: -77.993 where: short stacking energy: -53.936 Base-Backbone interact. energy: -0.073 local terms energy: -65.813031 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -147.899967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.899967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.899967 (E_RNA) where: Base-Base interactions energy: -83.040 where: short stacking energy: -54.666 Base-Backbone interact. energy: -0.272 local terms energy: -64.587366 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -133.537574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.537574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.537574 (E_RNA) where: Base-Base interactions energy: -78.961 where: short stacking energy: -37.335 Base-Backbone interact. energy: -0.170 local terms energy: -54.407014 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -11.298 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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -100.579754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.579754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.579754 (E_RNA) where: Base-Base interactions energy: -48.029 where: short stacking energy: -38.199 Base-Backbone interact. energy: -0.353 local terms energy: -52.196978 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -9.261 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -84.083491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.083491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.083491 (E_RNA) where: Base-Base interactions energy: -33.764 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.085 local terms energy: -50.233784 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -1.287 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -106.929378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.929378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.929378 (E_RNA) where: Base-Base interactions energy: -51.548 where: short stacking energy: -26.269 Base-Backbone interact. energy: -1.388 local terms energy: -53.994009 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -222.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.387234 (E_RNA) where: Base-Base interactions energy: -145.841 where: short stacking energy: -63.683 Base-Backbone interact. energy: -0.481 local terms energy: -76.064960 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -11.785 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -212.415554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.415554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.415554 (E_RNA) where: Base-Base interactions energy: -136.647 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.357 local terms energy: -75.411861 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -213.284860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.284860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.284860 (E_RNA) where: Base-Base interactions energy: -139.254 where: short stacking energy: -70.907 Base-Backbone interact. energy: -0.003 local terms energy: -74.028016 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -18.569 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -201.849658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.849658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.849658 (E_RNA) where: Base-Base interactions energy: -131.785 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.208 local terms energy: -69.856852 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -149.681543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.681543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.681543 (E_RNA) where: Base-Base interactions energy: -75.764 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.101 local terms energy: -73.817210 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -144.771287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.771287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.771287 (E_RNA) where: Base-Base interactions energy: -87.306 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.755 local terms energy: -56.710417 where: bonds (distance) C4'-P energy: -9.746 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -134.138342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.138342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.138342 (E_RNA) where: Base-Base interactions energy: -82.826 where: short stacking energy: -38.711 Base-Backbone interact. energy: -0.395 local terms energy: -50.917256 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -7.654 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -92.038946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.038946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.038946 (E_RNA) where: Base-Base interactions energy: -33.350 where: short stacking energy: -33.350 Base-Backbone interact. energy: -0.013 local terms energy: -58.676416 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -121.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.498687 (E_RNA) where: Base-Base interactions energy: -63.229 where: short stacking energy: -33.120 Base-Backbone interact. energy: -0.474 local terms energy: -57.795898 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -86.216843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.216843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.216843 (E_RNA) where: Base-Base interactions energy: -34.909 where: short stacking energy: -27.664 Base-Backbone interact. energy: -0.121 local terms energy: -51.187225 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -222.869372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.869372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869372 (E_RNA) where: Base-Base interactions energy: -148.524 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.772 local terms energy: -73.573354 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -9.731 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -205.885880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.885880 (E_RNA) where: Base-Base interactions energy: -140.884 where: short stacking energy: -61.840 Base-Backbone interact. energy: -0.642 local terms energy: -64.359706 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -207.741809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.741809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.741809 (E_RNA) where: Base-Base interactions energy: -141.079 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.045 local terms energy: -66.617803 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -191.353399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.353399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.353399 (E_RNA) where: Base-Base interactions energy: -128.524 where: short stacking energy: -56.197 Base-Backbone interact. energy: -0.065 local terms energy: -62.764346 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -144.173543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.173543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.173543 (E_RNA) where: Base-Base interactions energy: -89.912 where: short stacking energy: -41.815 Base-Backbone interact. energy: -0.069 local terms energy: -54.193307 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -145.359425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.359425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.359425 (E_RNA) where: Base-Base interactions energy: -93.816 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.677 local terms energy: -50.866183 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -9.554 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -122.404839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.404839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.404839 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.013 local terms energy: -54.649523 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -88.520237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.520237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.520237 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -33.002 Base-Backbone interact. energy: -0.288 local terms energy: -53.112767 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -10.330 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -79.309655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.309655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.309655 (E_RNA) where: Base-Base interactions energy: -35.098 where: short stacking energy: -21.948 Base-Backbone interact. energy: -0.150 local terms energy: -44.061454 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: 4.436 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -73.562752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.562752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.562752 (E_RNA) where: Base-Base interactions energy: -25.828 where: short stacking energy: -19.947 Base-Backbone interact. energy: 0.138 local terms energy: -47.872933 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: 4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -216.090062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.090062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.090062 (E_RNA) where: Base-Base interactions energy: -135.267 where: short stacking energy: -61.681 Base-Backbone interact. energy: -0.045 local terms energy: -80.778569 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -209.771831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.771831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.771831 (E_RNA) where: Base-Base interactions energy: -139.064 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.005 local terms energy: -70.702902 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -201.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.133804 (E_RNA) where: Base-Base interactions energy: -137.601 where: short stacking energy: -54.336 Base-Backbone interact. energy: -0.358 local terms energy: -63.174698 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -208.109195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.109195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.109195 (E_RNA) where: Base-Base interactions energy: -136.059 where: short stacking energy: -54.277 Base-Backbone interact. energy: -1.068 local terms energy: -70.982194 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -15.823 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -145.153056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.153056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.153056 (E_RNA) where: Base-Base interactions energy: -92.735 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.048 local terms energy: -52.369738 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -2.732 tors. eta vs tors. theta energy: -11.266 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -160.308638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.308638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.308638 (E_RNA) where: Base-Base interactions energy: -101.951 where: short stacking energy: -57.089 Base-Backbone interact. energy: -0.077 local terms energy: -58.280927 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -0.335 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -93.234145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.234145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.234145 (E_RNA) where: Base-Base interactions energy: -38.695 where: short stacking energy: -26.697 Base-Backbone interact. energy: -0.098 local terms energy: -54.441269 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -10.880 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -119.324800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.324800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.324800 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.297 local terms energy: -59.433812 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -90.075136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.075136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.075136 (E_RNA) where: Base-Base interactions energy: -32.934 where: short stacking energy: -31.907 Base-Backbone interact. energy: -0.027 local terms energy: -57.114313 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -9.522 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -88.672266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.672266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.672266 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -33.792 Base-Backbone interact. energy: -0.536 local terms energy: -46.995697 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -8.433 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -219.412799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.412799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.412799 (E_RNA) where: Base-Base interactions energy: -149.722 where: short stacking energy: -70.747 Base-Backbone interact. energy: 0.092 local terms energy: -69.782374 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -200.364132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.364132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.364132 (E_RNA) where: Base-Base interactions energy: -132.074 where: short stacking energy: -55.302 Base-Backbone interact. energy: -0.191 local terms energy: -68.099900 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -11.781 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -213.617851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.617851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.617851 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -58.735 Base-Backbone interact. energy: -0.005 local terms energy: -71.386144 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -208.728356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.728356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.728356 (E_RNA) where: Base-Base interactions energy: -134.526 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.012 local terms energy: -74.189730 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -20.372 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -164.818413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.818413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.818413 (E_RNA) where: Base-Base interactions energy: -101.059 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.417 local terms energy: -63.342284 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -155.551213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.551213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.551213 (E_RNA) where: Base-Base interactions energy: -92.699 where: short stacking energy: -53.090 Base-Backbone interact. energy: -0.194 local terms energy: -62.657354 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -15.582 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -109.658451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.658451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.658451 (E_RNA) where: Base-Base interactions energy: -51.513 where: short stacking energy: -35.260 Base-Backbone interact. energy: -0.446 local terms energy: -57.699154 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -5.606 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -91.385634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.385634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.385634 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -39.596 Base-Backbone interact. energy: -0.052 local terms energy: -51.689882 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -78.502154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.502154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.502154 (E_RNA) where: Base-Base interactions energy: -27.593 where: short stacking energy: -20.599 Base-Backbone interact. energy: -0.207 local terms energy: -50.701887 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -92.372306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.372306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.372306 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.001 local terms energy: -51.510356 where: bonds (distance) C4'-P energy: -8.374 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -9.427 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -234.521455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.521455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.521455 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.004 local terms energy: -78.666245 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -205.332207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.332207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.332207 (E_RNA) where: Base-Base interactions energy: -140.709 where: short stacking energy: -60.888 Base-Backbone interact. energy: -0.237 local terms energy: -64.386123 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -208.928753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.928753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.928753 (E_RNA) where: Base-Base interactions energy: -134.537 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.009 local terms energy: -74.381913 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -19.712 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -210.911710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911710 (E_RNA) where: Base-Base interactions energy: -134.512 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.008 local terms energy: -76.392265 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -166.177258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.177258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.177258 (E_RNA) where: Base-Base interactions energy: -115.444 where: short stacking energy: -52.518 Base-Backbone interact. energy: -0.362 local terms energy: -50.371151 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -6.885 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: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -134.780566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.780566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.780566 (E_RNA) where: Base-Base interactions energy: -77.193 where: short stacking energy: -48.143 Base-Backbone interact. energy: -0.071 local terms energy: -57.516813 where: bonds (distance) C4'-P energy: -5.489 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -93.951796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.951796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951796 (E_RNA) where: Base-Base interactions energy: -42.366 where: short stacking energy: -37.777 Base-Backbone interact. energy: -0.183 local terms energy: -51.402365 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -8.904 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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -123.653475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.653475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.653475 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.112 local terms energy: -55.001440 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -9.707 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -79.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.453286 (E_RNA) where: Base-Base interactions energy: -31.499 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.542 local terms energy: -47.412286 where: bonds (distance) C4'-P energy: -10.220 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -1.461 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -82.205600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.205600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.205600 (E_RNA) where: Base-Base interactions energy: -37.741 where: short stacking energy: -25.496 Base-Backbone interact. energy: -0.136 local terms energy: -44.328774 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: 5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -223.341112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.341112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.341112 (E_RNA) where: Base-Base interactions energy: -142.931 where: short stacking energy: -69.773 Base-Backbone interact. energy: -0.808 local terms energy: -79.601375 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -221.254699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.254699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.254699 (E_RNA) where: Base-Base interactions energy: -144.010 where: short stacking energy: -63.223 Base-Backbone interact. energy: -0.004 local terms energy: -77.240433 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -16.119 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -206.539641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.539641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.539641 (E_RNA) where: Base-Base interactions energy: -135.039 where: short stacking energy: -55.409 Base-Backbone interact. energy: -1.138 local terms energy: -70.362188 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -16.422 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -219.830093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.830093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.830093 (E_RNA) where: Base-Base interactions energy: -145.422 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.004 local terms energy: -74.403705 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -17.766 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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -156.616742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.616742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.616742 (E_RNA) where: Base-Base interactions energy: -100.127 where: short stacking energy: -38.288 Base-Backbone interact. energy: 0.433 local terms energy: -56.923445 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -5.781 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: 151 Temperature: 1.150000 Total energy: -109.402879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.402879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.402879 (E_RNA) where: Base-Base interactions energy: -56.915 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.034 local terms energy: -52.453812 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -130.417059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.417059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.417059 (E_RNA) where: Base-Base interactions energy: -76.322 where: short stacking energy: -41.518 Base-Backbone interact. energy: -0.021 local terms energy: -54.074086 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -128.269512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.269512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.269512 (E_RNA) where: Base-Base interactions energy: -68.603 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.088 local terms energy: -59.579140 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -12.699 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: 151 Temperature: 1.300000 Total energy: -90.932036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.932036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.932036 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -23.698 Base-Backbone interact. energy: -0.890 local terms energy: -51.002301 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -83.469116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.469116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.469116 (E_RNA) where: Base-Base interactions energy: -32.063 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.111 local terms energy: -51.294768 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: 0.488 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -219.631896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.631896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.631896 (E_RNA) where: Base-Base interactions energy: -150.800 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.011 local terms energy: -68.821175 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -208.056782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.056782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.056782 (E_RNA) where: Base-Base interactions energy: -132.037 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.778 local terms energy: -75.241075 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -213.618764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.618764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.618764 (E_RNA) where: Base-Base interactions energy: -147.832 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.001 local terms energy: -65.785993 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -19.443 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: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -195.556961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.556961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.556961 (E_RNA) where: Base-Base interactions energy: -128.024 where: short stacking energy: -51.132 Base-Backbone interact. energy: -0.312 local terms energy: -67.220529 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -149.387393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.387393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.387393 (E_RNA) where: Base-Base interactions energy: -89.635 where: short stacking energy: -47.102 Base-Backbone interact. energy: -0.055 local terms energy: -59.697203 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -151.311087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.311087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.311087 (E_RNA) where: Base-Base interactions energy: -97.214 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.332 local terms energy: -53.764771 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -2.202 tors. eta vs tors. theta energy: -9.101 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -137.645968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.645968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.645968 (E_RNA) where: Base-Base interactions energy: -90.344 where: short stacking energy: -42.720 Base-Backbone interact. energy: -0.413 local terms energy: -46.888812 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -134.664630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.664630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.664630 (E_RNA) where: Base-Base interactions energy: -77.182 where: short stacking energy: -34.493 Base-Backbone interact. energy: -0.479 local terms energy: -57.002801 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -7.691 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: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -81.186730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.186730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.186730 (E_RNA) where: Base-Base interactions energy: -29.425 where: short stacking energy: -28.469 Base-Backbone interact. energy: -0.200 local terms energy: -51.561615 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -123.170526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.170526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.170526 (E_RNA) where: Base-Base interactions energy: -82.116 where: short stacking energy: -36.560 Base-Backbone interact. energy: -1.158 local terms energy: -39.896248 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -6.391 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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -220.015191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.015191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.015191 (E_RNA) where: Base-Base interactions energy: -151.540 where: short stacking energy: -61.428 Base-Backbone interact. energy: 0.179 local terms energy: -68.654748 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -215.692262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.692262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.692262 (E_RNA) where: Base-Base interactions energy: -141.777 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.121 local terms energy: -73.794110 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -16.173 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -210.176969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.176969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.176969 (E_RNA) where: Base-Base interactions energy: -139.893 where: short stacking energy: -62.441 Base-Backbone interact. energy: -0.004 local terms energy: -70.280506 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -18.498 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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -207.364560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.364560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.364560 (E_RNA) where: Base-Base interactions energy: -144.882 where: short stacking energy: -58.394 Base-Backbone interact. energy: -0.691 local terms energy: -61.791550 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -14.346 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -156.400264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.400264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.400264 (E_RNA) where: Base-Base interactions energy: -101.636 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.023 local terms energy: -54.740629 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -11.203 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -150.102346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.102346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.102346 (E_RNA) where: Base-Base interactions energy: -90.892 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.387 local terms energy: -58.823263 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -141.554782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.554782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.554782 (E_RNA) where: Base-Base interactions energy: -92.906 where: short stacking energy: -43.014 Base-Backbone interact. energy: 0.835 local terms energy: -49.483475 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -7.635 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -126.617118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.617118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.617118 (E_RNA) where: Base-Base interactions energy: -83.248 where: short stacking energy: -42.166 Base-Backbone interact. energy: -0.252 local terms energy: -43.117484 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -9.202 flat angles P-C4'-P energy: -5.842 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -83.609329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.609329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.609329 (E_RNA) where: Base-Base interactions energy: -39.866 where: short stacking energy: -24.302 Base-Backbone interact. energy: 0.101 local terms energy: -43.845166 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -84.021715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.021715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.021715 (E_RNA) where: Base-Base interactions energy: -33.768 where: short stacking energy: -34.368 Base-Backbone interact. energy: -0.163 local terms energy: -50.090149 where: bonds (distance) C4'-P energy: -6.714 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -9.228 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -221.691672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.691672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.691672 (E_RNA) where: Base-Base interactions energy: -142.267 where: short stacking energy: -60.004 Base-Backbone interact. energy: -0.474 local terms energy: -78.950000 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -14.531 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -210.641680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.641680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.641680 (E_RNA) where: Base-Base interactions energy: -138.410 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.658 local terms energy: -71.573170 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -202.520428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.520428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.520428 (E_RNA) where: Base-Base interactions energy: -128.934 where: short stacking energy: -57.901 Base-Backbone interact. energy: -0.093 local terms energy: -73.494280 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -202.242072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.242072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.242072 (E_RNA) where: Base-Base interactions energy: -135.541 where: short stacking energy: -52.870 Base-Backbone interact. energy: -0.777 local terms energy: -65.924640 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -165.255327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.255327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.255327 (E_RNA) where: Base-Base interactions energy: -102.249 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.108 local terms energy: -62.897847 where: bonds (distance) C4'-P energy: -8.238 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -18.412 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -147.047725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.047725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.047725 (E_RNA) where: Base-Base interactions energy: -86.840 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.732 local terms energy: -59.475592 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -106.814648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.814648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.814648 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -31.156 Base-Backbone interact. energy: -0.284 local terms energy: -46.026381 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -132.241156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.241156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.241156 (E_RNA) where: Base-Base interactions energy: -70.568 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.652 local terms energy: -61.020898 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -13.530 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -77.312552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.312552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.312552 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -29.391 Base-Backbone interact. energy: -0.195 local terms energy: -40.826333 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -87.635411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.635411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.635411 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -32.576 Base-Backbone interact. energy: -0.129 local terms energy: -48.080399 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -223.354045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.354045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.354045 (E_RNA) where: Base-Base interactions energy: -152.510 where: short stacking energy: -69.839 Base-Backbone interact. energy: -0.043 local terms energy: -70.800795 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -14.915 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: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -211.050168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.050168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.050168 (E_RNA) where: Base-Base interactions energy: -134.291 where: short stacking energy: -63.782 Base-Backbone interact. energy: -0.570 local terms energy: -76.188966 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -215.476238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.476238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.476238 (E_RNA) where: Base-Base interactions energy: -145.163 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.052 local terms energy: -70.260939 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -191.292755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.292755 (E_RNA) where: Base-Base interactions energy: -134.497 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.616 local terms energy: -56.179882 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -161.252307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.252307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.252307 (E_RNA) where: Base-Base interactions energy: -95.359 where: short stacking energy: -52.325 Base-Backbone interact. energy: 0.139 local terms energy: -66.032742 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -131.241111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.241111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.241111 (E_RNA) where: Base-Base interactions energy: -75.079 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.814 local terms energy: -55.348058 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -5.321 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -107.333617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.333617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.333617 (E_RNA) where: Base-Base interactions energy: -63.327 where: short stacking energy: -45.072 Base-Backbone interact. energy: -0.554 local terms energy: -43.452688 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -7.934 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: 1.357 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -124.015146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.015146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.015146 (E_RNA) where: Base-Base interactions energy: -70.514 where: short stacking energy: -44.704 Base-Backbone interact. energy: -0.769 local terms energy: -52.732737 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -116.574900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.574900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.574900 (E_RNA) where: Base-Base interactions energy: -58.240 where: short stacking energy: -39.194 Base-Backbone interact. energy: -1.471 local terms energy: -56.863286 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -88.013457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.013457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.013457 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -33.425 Base-Backbone interact. energy: -0.165 local terms energy: -51.605477 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -2.599 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: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -224.646664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.646664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.646664 (E_RNA) where: Base-Base interactions energy: -144.413 where: short stacking energy: -67.289 Base-Backbone interact. energy: -0.685 local terms energy: -79.548253 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -17.544 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -212.748243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.748243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.748243 (E_RNA) where: Base-Base interactions energy: -140.899 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.032 local terms energy: -71.817111 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -18.981 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -208.294585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.294585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.294585 (E_RNA) where: Base-Base interactions energy: -144.999 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.033 local terms energy: -63.262621 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -199.994674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.994674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.994674 (E_RNA) where: Base-Base interactions energy: -128.954 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.214 local terms energy: -70.826456 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -15.698 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: 156 Temperature: 1.100000 Total energy: -154.868503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.868503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.868503 (E_RNA) where: Base-Base interactions energy: -92.568 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.122 local terms energy: -62.179170 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -6.829 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: 156 Temperature: 1.150000 Total energy: -118.958084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.958084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.958084 (E_RNA) where: Base-Base interactions energy: -61.967 where: short stacking energy: -44.538 Base-Backbone interact. energy: 0.285 local terms energy: -57.276162 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -4.393 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -137.494448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.494448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.494448 (E_RNA) where: Base-Base interactions energy: -80.242 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.076 local terms energy: -57.177146 where: bonds (distance) C4'-P energy: -3.321 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -10.373 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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -85.914696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.914696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.914696 (E_RNA) where: Base-Base interactions energy: -40.659 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.136 local terms energy: -45.119179 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -4.738 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -95.721308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.721308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.721308 (E_RNA) where: Base-Base interactions energy: -44.723 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.073 local terms energy: -50.924435 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -81.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.539235 (E_RNA) where: Base-Base interactions energy: -35.151 where: short stacking energy: -31.397 Base-Backbone interact. energy: 0.467 local terms energy: -46.855724 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -6.278 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -215.336138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.336138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.336138 (E_RNA) where: Base-Base interactions energy: -146.772 where: short stacking energy: -66.524 Base-Backbone interact. energy: 0.041 local terms energy: -68.605436 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -211.905902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.905902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.905902 (E_RNA) where: Base-Base interactions energy: -141.722 where: short stacking energy: -68.768 Base-Backbone interact. energy: -0.050 local terms energy: -70.134057 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -12.834 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -194.147903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.147903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.147903 (E_RNA) where: Base-Base interactions energy: -133.150 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.132 local terms energy: -60.866136 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -204.388011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.388011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.388011 (E_RNA) where: Base-Base interactions energy: -134.148 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.241 local terms energy: -69.998545 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -156.535172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.535172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.535172 (E_RNA) where: Base-Base interactions energy: -92.245 where: short stacking energy: -49.743 Base-Backbone interact. energy: -0.039 local terms energy: -64.251515 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -131.147139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.147139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.147139 (E_RNA) where: Base-Base interactions energy: -77.435 where: short stacking energy: -37.563 Base-Backbone interact. energy: -0.184 local terms energy: -53.528032 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -3.535 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -96.228670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.228670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.228670 (E_RNA) where: Base-Base interactions energy: -44.383 where: short stacking energy: -43.476 Base-Backbone interact. energy: -0.041 local terms energy: -51.804339 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -6.346 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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -111.407614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.407614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.407614 (E_RNA) where: Base-Base interactions energy: -67.543 where: short stacking energy: -28.923 Base-Backbone interact. energy: -0.404 local terms energy: -43.460177 where: bonds (distance) C4'-P energy: -9.310 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -9.098 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -85.708145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.708145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.708145 (E_RNA) where: Base-Base interactions energy: -38.299 where: short stacking energy: -38.299 Base-Backbone interact. energy: -0.001 local terms energy: -47.407770 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -3.653 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -80.789251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.789251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.789251 (E_RNA) where: Base-Base interactions energy: -34.488 where: short stacking energy: -29.976 Base-Backbone interact. energy: -0.178 local terms energy: -46.123993 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -0.941 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -214.055139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.055139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.055139 (E_RNA) where: Base-Base interactions energy: -145.600 where: short stacking energy: -62.180 Base-Backbone interact. energy: 0.142 local terms energy: -68.596481 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -15.976 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -213.080060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.080060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.080060 (E_RNA) where: Base-Base interactions energy: -140.537 where: short stacking energy: -65.208 Base-Backbone interact. energy: -0.001 local terms energy: -72.541505 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -206.288946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.288946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.288946 (E_RNA) where: Base-Base interactions energy: -136.851 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.213 local terms energy: -69.224738 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -193.839937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.839937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.839937 (E_RNA) where: Base-Base interactions energy: -145.281 where: short stacking energy: -54.667 Base-Backbone interact. energy: 0.562 local terms energy: -49.120583 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -0.536 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -143.004548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.004548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.004548 (E_RNA) where: Base-Base interactions energy: -77.710 where: short stacking energy: -53.020 Base-Backbone interact. energy: -0.171 local terms energy: -65.123392 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -15.158 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -150.520304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.520304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.520304 (E_RNA) where: Base-Base interactions energy: -87.568 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.069 local terms energy: -62.883246 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -120.881777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.881777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.881777 (E_RNA) where: Base-Base interactions energy: -64.373 where: short stacking energy: -37.660 Base-Backbone interact. energy: -0.207 local terms energy: -56.301909 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -1.978 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -95.878539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.878539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.878539 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -15.846 Base-Backbone interact. energy: -0.263 local terms energy: -50.476702 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -105.031652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.031652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031652 (E_RNA) where: Base-Base interactions energy: -68.260 where: short stacking energy: -30.108 Base-Backbone interact. energy: -0.921 local terms energy: -35.850499 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -2.830 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -87.751628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.751628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.751628 (E_RNA) where: Base-Base interactions energy: -40.162 where: short stacking energy: -39.280 Base-Backbone interact. energy: -0.003 local terms energy: -47.586317 where: bonds (distance) C4'-P energy: -7.883 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -9.144 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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -222.935866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.935866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.935866 (E_RNA) where: Base-Base interactions energy: -151.848 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.110 local terms energy: -70.978313 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -210.702881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.702881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.702881 (E_RNA) where: Base-Base interactions energy: -139.102 where: short stacking energy: -57.919 Base-Backbone interact. energy: -1.031 local terms energy: -70.569987 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -219.017876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.017876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.017876 (E_RNA) where: Base-Base interactions energy: -148.560 where: short stacking energy: -60.770 Base-Backbone interact. energy: -1.645 local terms energy: -68.812684 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -14.438 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -205.826400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.826400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.826400 (E_RNA) where: Base-Base interactions energy: -149.063 where: short stacking energy: -57.950 Base-Backbone interact. energy: -0.298 local terms energy: -56.465734 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -12.728 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -142.686240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.686240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.686240 (E_RNA) where: Base-Base interactions energy: -87.206 where: short stacking energy: -38.513 Base-Backbone interact. energy: 0.920 local terms energy: -56.400335 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -146.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.750218 (E_RNA) where: Base-Base interactions energy: -83.417 where: short stacking energy: -41.534 Base-Backbone interact. energy: 1.522 local terms energy: -64.855703 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -123.114683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.114683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.114683 (E_RNA) where: Base-Base interactions energy: -74.217 where: short stacking energy: -31.255 Base-Backbone interact. energy: -0.248 local terms energy: -48.649756 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -124.582513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.582513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.582513 (E_RNA) where: Base-Base interactions energy: -72.824 where: short stacking energy: -37.725 Base-Backbone interact. energy: -0.656 local terms energy: -51.102678 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -5.140 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -93.661485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.661485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.661485 (E_RNA) where: Base-Base interactions energy: -35.136 where: short stacking energy: -35.124 Base-Backbone interact. energy: 0.276 local terms energy: -58.802236 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -108.898494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.898494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.898494 (E_RNA) where: Base-Base interactions energy: -60.795 where: short stacking energy: -31.753 Base-Backbone interact. energy: -0.030 local terms energy: -48.073693 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -3.381 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -212.861955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.861955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.861955 (E_RNA) where: Base-Base interactions energy: -141.231 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.514 local terms energy: -71.117424 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -211.356249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.356249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.356249 (E_RNA) where: Base-Base interactions energy: -142.568 where: short stacking energy: -62.235 Base-Backbone interact. energy: 0.439 local terms energy: -69.226585 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -17.454 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -215.899891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.899891 (E_RNA) where: Base-Base interactions energy: -148.113 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.210 local terms energy: -67.576188 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -13.333 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: 160 Temperature: 1.050000 Total energy: -206.821804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.821804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.821804 (E_RNA) where: Base-Base interactions energy: -133.986 where: short stacking energy: -56.915 Base-Backbone interact. energy: -0.580 local terms energy: -72.255918 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -157.915977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.915977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.915977 (E_RNA) where: Base-Base interactions energy: -87.833 where: short stacking energy: -54.940 Base-Backbone interact. energy: 0.235 local terms energy: -70.318529 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -145.368992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.368992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.368992 (E_RNA) where: Base-Base interactions energy: -92.094 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.161 local terms energy: -53.113335 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -141.773212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.773212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.773212 (E_RNA) where: Base-Base interactions energy: -82.368 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.110 local terms energy: -59.294520 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -9.046 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -99.483166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.483166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.483166 (E_RNA) where: Base-Base interactions energy: -57.560 where: short stacking energy: -47.109 Base-Backbone interact. energy: -0.058 local terms energy: -41.864736 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -6.823 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -86.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.057926 (E_RNA) where: Base-Base interactions energy: -39.686 where: short stacking energy: -30.660 Base-Backbone interact. energy: -1.035 local terms energy: -45.337692 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -83.052174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.052174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.052174 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -33.234 Base-Backbone interact. energy: -0.372 local terms energy: -44.290723 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -210.291597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.291597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.291597 (E_RNA) where: Base-Base interactions energy: -143.603 where: short stacking energy: -63.476 Base-Backbone interact. energy: -0.292 local terms energy: -66.396357 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -14.204 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -224.413496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.413496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.413496 (E_RNA) where: Base-Base interactions energy: -153.454 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.272 local terms energy: -70.687918 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -203.858908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.858908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.858908 (E_RNA) where: Base-Base interactions energy: -139.339 where: short stacking energy: -62.257 Base-Backbone interact. energy: -0.012 local terms energy: -64.507537 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -209.921907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.921907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921907 (E_RNA) where: Base-Base interactions energy: -137.586 where: short stacking energy: -59.169 Base-Backbone interact. energy: -1.655 local terms energy: -70.681144 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -15.726 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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -163.202890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.202890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.202890 (E_RNA) where: Base-Base interactions energy: -97.937 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.036 local terms energy: -65.229829 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -13.258 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -160.802741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.802741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.802741 (E_RNA) where: Base-Base interactions energy: -95.856 where: short stacking energy: -51.848 Base-Backbone interact. energy: 1.361 local terms energy: -66.307930 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -135.833964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.833964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.833964 (E_RNA) where: Base-Base interactions energy: -77.271 where: short stacking energy: -37.952 Base-Backbone interact. energy: -0.142 local terms energy: -58.421297 where: bonds (distance) C4'-P energy: -6.982 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -98.096902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.096902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.096902 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.327 local terms energy: -46.549628 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -0.803 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -84.269372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.269372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.269372 (E_RNA) where: Base-Base interactions energy: -31.566 where: short stacking energy: -17.809 Base-Backbone interact. energy: -0.150 local terms energy: -52.552772 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -73.563557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.563557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.563557 (E_RNA) where: Base-Base interactions energy: -41.361 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.139 local terms energy: -32.063553 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: 0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -230.660562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.660562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.660562 (E_RNA) where: Base-Base interactions energy: -156.120 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.814 local terms energy: -73.726172 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -207.524047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.524047 (E_RNA) where: Base-Base interactions energy: -133.143 where: short stacking energy: -60.575 Base-Backbone interact. energy: -0.251 local terms energy: -74.129655 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -12.118 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: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -212.524769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.524769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.524769 (E_RNA) where: Base-Base interactions energy: -143.660 where: short stacking energy: -59.510 Base-Backbone interact. energy: -0.688 local terms energy: -68.175991 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -14.054 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -204.522294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.522294 (E_RNA) where: Base-Base interactions energy: -129.645 where: short stacking energy: -56.167 Base-Backbone interact. energy: -0.900 local terms energy: -73.977593 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -164.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.657068 (E_RNA) where: Base-Base interactions energy: -89.448 where: short stacking energy: -51.114 Base-Backbone interact. energy: -0.269 local terms energy: -74.940197 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -149.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.412178 (E_RNA) where: Base-Base interactions energy: -82.541 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.424 local terms energy: -66.447571 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -11.943 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -96.590925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.590925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.590925 (E_RNA) where: Base-Base interactions energy: -40.363 where: short stacking energy: -34.438 Base-Backbone interact. energy: -0.224 local terms energy: -56.003889 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -11.474 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -120.378921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.378921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.378921 (E_RNA) where: Base-Base interactions energy: -64.021 where: short stacking energy: -32.303 Base-Backbone interact. energy: -0.093 local terms energy: -56.265251 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -83.957334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.957334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.957334 (E_RNA) where: Base-Base interactions energy: -35.424 where: short stacking energy: -22.107 Base-Backbone interact. energy: -0.007 local terms energy: -48.526259 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -8.689 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -88.817969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.817969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.817969 (E_RNA) where: Base-Base interactions energy: -40.964 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.120 local terms energy: -47.733371 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -6.347 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -6.369 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -221.181219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.181219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.181219 (E_RNA) where: Base-Base interactions energy: -141.966 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.365 local terms energy: -78.849280 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.902 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -212.987845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.987845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.987845 (E_RNA) where: Base-Base interactions energy: -145.083 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.097 local terms energy: -67.808577 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -209.894255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.894255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.894255 (E_RNA) where: Base-Base interactions energy: -136.874 where: short stacking energy: -66.348 Base-Backbone interact. energy: -0.210 local terms energy: -72.809748 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -155.519859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.519859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.519859 (E_RNA) where: Base-Base interactions energy: -93.834 where: short stacking energy: -53.587 Base-Backbone interact. energy: -0.296 local terms energy: -61.389489 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -2.433 tors. eta vs tors. theta energy: -14.212 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -195.320483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320483 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.038 local terms energy: -69.645003 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -134.490484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.490484 (E_RNA) where: Base-Base interactions energy: -74.864 where: short stacking energy: -41.894 Base-Backbone interact. energy: -0.030 local terms energy: -59.596190 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -109.010980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.010980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.010980 (E_RNA) where: Base-Base interactions energy: -52.785 where: short stacking energy: -47.504 Base-Backbone interact. energy: 3.425 local terms energy: -59.651228 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -98.792388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.792388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.792388 (E_RNA) where: Base-Base interactions energy: -43.468 where: short stacking energy: -29.679 Base-Backbone interact. energy: -0.012 local terms energy: -55.312726 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -87.117705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.117705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.117705 (E_RNA) where: Base-Base interactions energy: -29.582 where: short stacking energy: -28.721 Base-Backbone interact. energy: -0.953 local terms energy: -56.582199 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -95.585848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.585848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.585848 (E_RNA) where: Base-Base interactions energy: -44.354 where: short stacking energy: -39.319 Base-Backbone interact. energy: -0.152 local terms energy: -51.079962 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -1.300 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -221.256064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.256064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.256064 (E_RNA) where: Base-Base interactions energy: -145.539 where: short stacking energy: -72.741 Base-Backbone interact. energy: -0.280 local terms energy: -75.436286 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -216.026342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.026342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.026342 (E_RNA) where: Base-Base interactions energy: -142.992 where: short stacking energy: -59.847 Base-Backbone interact. energy: -1.445 local terms energy: -71.589416 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -17.463 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: 164 Temperature: 1.000000 Total energy: -208.092319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.092319 (E_RNA) where: Base-Base interactions energy: -137.478 where: short stacking energy: -60.798 Base-Backbone interact. energy: 1.015 local terms energy: -71.629158 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -151.054809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.054809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.054809 (E_RNA) where: Base-Base interactions energy: -86.046 where: short stacking energy: -52.684 Base-Backbone interact. energy: 2.240 local terms energy: -67.248938 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -209.283316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.283316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.283316 (E_RNA) where: Base-Base interactions energy: -135.136 where: short stacking energy: -60.581 Base-Backbone interact. energy: -0.404 local terms energy: -73.743495 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.522 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -167.092839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.092839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.092839 (E_RNA) where: Base-Base interactions energy: -105.342 where: short stacking energy: -55.551 Base-Backbone interact. energy: -0.199 local terms energy: -61.552298 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -108.109032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.109032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.109032 (E_RNA) where: Base-Base interactions energy: -53.725 where: short stacking energy: -31.470 Base-Backbone interact. energy: -0.208 local terms energy: -54.176579 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -10.319 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -10.921 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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -94.588494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.588494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.588494 (E_RNA) where: Base-Base interactions energy: -36.929 where: short stacking energy: -36.929 Base-Backbone interact. energy: -1.658 local terms energy: -56.001700 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -88.246585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.246585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.246585 (E_RNA) where: Base-Base interactions energy: -37.038 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.659 local terms energy: -50.549376 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -7.450 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -77.559970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.559970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.559970 (E_RNA) where: Base-Base interactions energy: -25.737 where: short stacking energy: -25.631 Base-Backbone interact. energy: -0.204 local terms energy: -51.618466 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -1.669 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -220.116875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.116875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.116875 (E_RNA) where: Base-Base interactions energy: -145.476 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.013 local terms energy: -74.627517 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -207.740972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.740972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.740972 (E_RNA) where: Base-Base interactions energy: -136.518 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.249 local terms energy: -70.974763 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -18.736 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -205.181850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.181850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.181850 (E_RNA) where: Base-Base interactions energy: -141.524 where: short stacking energy: -58.471 Base-Backbone interact. energy: -1.049 local terms energy: -62.608147 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -208.831249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.831249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.831249 (E_RNA) where: Base-Base interactions energy: -136.947 where: short stacking energy: -51.849 Base-Backbone interact. energy: 0.037 local terms energy: -71.921475 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -13.706 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -132.345484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.345484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.345484 (E_RNA) where: Base-Base interactions energy: -78.963 where: short stacking energy: -42.624 Base-Backbone interact. energy: -0.529 local terms energy: -52.853364 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -6.389 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -100.314904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.314904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.314904 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -40.445 Base-Backbone interact. energy: -0.407 local terms energy: -59.346419 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -6.141 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -141.180255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.180255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.180255 (E_RNA) where: Base-Base interactions energy: -88.536 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.198 local terms energy: -52.446362 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -8.444 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -86.442745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.442745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.442745 (E_RNA) where: Base-Base interactions energy: -31.068 where: short stacking energy: -29.726 Base-Backbone interact. energy: -0.213 local terms energy: -55.161261 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -9.923 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -85.272773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.272773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.272773 (E_RNA) where: Base-Base interactions energy: -32.369 where: short stacking energy: -29.058 Base-Backbone interact. energy: -0.041 local terms energy: -52.863287 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -2.294 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -73.493179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.493179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.493179 (E_RNA) where: Base-Base interactions energy: -28.316 where: short stacking energy: -26.247 Base-Backbone interact. energy: -0.221 local terms energy: -44.956449 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -4.280 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -216.300665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.300665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.300665 (E_RNA) where: Base-Base interactions energy: -143.430 where: short stacking energy: -63.699 Base-Backbone interact. energy: -0.010 local terms energy: -72.861119 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -212.853120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.853120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.853120 (E_RNA) where: Base-Base interactions energy: -149.162 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.451 local terms energy: -63.240495 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -13.316 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -207.615266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.615266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.615266 (E_RNA) where: Base-Base interactions energy: -136.971 where: short stacking energy: -59.551 Base-Backbone interact. energy: -0.750 local terms energy: -69.894124 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -203.397518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.397518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.397518 (E_RNA) where: Base-Base interactions energy: -133.469 where: short stacking energy: -52.372 Base-Backbone interact. energy: -0.306 local terms energy: -69.622140 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -18.219 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -143.495135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.495135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.495135 (E_RNA) where: Base-Base interactions energy: -82.646 where: short stacking energy: -47.018 Base-Backbone interact. energy: -0.011 local terms energy: -60.838084 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -12.143 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: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -126.996146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.996146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.996146 (E_RNA) where: Base-Base interactions energy: -65.265 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.103 local terms energy: -61.628128 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -9.746 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -143.604225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.604225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.604225 (E_RNA) where: Base-Base interactions energy: -81.836 where: short stacking energy: -46.568 Base-Backbone interact. energy: -0.517 local terms energy: -61.250877 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -9.963 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -110.260350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.260350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.260350 (E_RNA) where: Base-Base interactions energy: -53.958 where: short stacking energy: -43.695 Base-Backbone interact. energy: 1.284 local terms energy: -57.586852 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -84.678290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.678290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.678290 (E_RNA) where: Base-Base interactions energy: -33.003 where: short stacking energy: -24.164 Base-Backbone interact. energy: 0.904 local terms energy: -52.579053 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -77.059022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.059022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.059022 (E_RNA) where: Base-Base interactions energy: -30.790 where: short stacking energy: -30.534 Base-Backbone interact. energy: -0.100 local terms energy: -46.169698 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -10.499 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -219.529278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.529278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.529278 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.024 local terms energy: -74.698432 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -208.675624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.675624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.675624 (E_RNA) where: Base-Base interactions energy: -134.714 where: short stacking energy: -58.765 Base-Backbone interact. energy: -0.406 local terms energy: -73.555585 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -200.243283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.243283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.243283 (E_RNA) where: Base-Base interactions energy: -134.286 where: short stacking energy: -53.013 Base-Backbone interact. energy: -0.420 local terms energy: -65.537853 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -157.822027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.822027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.822027 (E_RNA) where: Base-Base interactions energy: -92.328 where: short stacking energy: -50.350 Base-Backbone interact. energy: 0.058 local terms energy: -65.551864 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -7.418 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -202.597806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.597806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.597806 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -55.364 Base-Backbone interact. energy: -0.762 local terms energy: -72.626392 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -15.725 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -135.580267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.580267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.580267 (E_RNA) where: Base-Base interactions energy: -75.107 where: short stacking energy: -42.368 Base-Backbone interact. energy: -0.259 local terms energy: -60.214507 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -10.372 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: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -96.985228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.985228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.985228 (E_RNA) where: Base-Base interactions energy: -41.283 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.680 local terms energy: -55.022158 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -93.276939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.276939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.276939 (E_RNA) where: Base-Base interactions energy: -42.948 where: short stacking energy: -32.188 Base-Backbone interact. energy: 1.637 local terms energy: -51.965649 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -90.945612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.945612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.945612 (E_RNA) where: Base-Base interactions energy: -36.306 where: short stacking energy: -33.862 Base-Backbone interact. energy: -0.108 local terms energy: -54.532172 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -81.038343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.038343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.038343 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -16.753 Base-Backbone interact. energy: -0.246 local terms energy: -47.935318 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: 5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -214.561984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.561984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.561984 (E_RNA) where: Base-Base interactions energy: -139.799 where: short stacking energy: -57.515 Base-Backbone interact. energy: -0.062 local terms energy: -74.700395 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -8.839 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -215.657135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.657135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.657135 (E_RNA) where: Base-Base interactions energy: -141.849 where: short stacking energy: -64.145 Base-Backbone interact. energy: -0.214 local terms energy: -73.594641 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -15.255 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: 168 Temperature: 1.000000 Total energy: -211.430971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.430971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.430971 (E_RNA) where: Base-Base interactions energy: -141.050 where: short stacking energy: -51.331 Base-Backbone interact. energy: -1.684 local terms energy: -68.696581 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -10.542 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -163.231110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.231110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.231110 (E_RNA) where: Base-Base interactions energy: -95.102 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.006 local terms energy: -68.123417 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -204.228707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.228707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.228707 (E_RNA) where: Base-Base interactions energy: -140.722 where: short stacking energy: -58.735 Base-Backbone interact. energy: -0.005 local terms energy: -63.502286 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -9.300 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -144.441859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.441859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.441859 (E_RNA) where: Base-Base interactions energy: -87.020 where: short stacking energy: -53.698 Base-Backbone interact. energy: -0.013 local terms energy: -57.409167 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -12.014 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -94.399335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.399335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.399335 (E_RNA) where: Base-Base interactions energy: -43.203 where: short stacking energy: -35.019 Base-Backbone interact. energy: -0.305 local terms energy: -50.891404 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -86.547845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547845 (E_RNA) where: Base-Base interactions energy: -28.108 where: short stacking energy: -28.108 Base-Backbone interact. energy: -0.267 local terms energy: -58.173070 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -9.596 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -81.732209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.732209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.732209 (E_RNA) where: Base-Base interactions energy: -36.113 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.249 local terms energy: -45.370462 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -4.743 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -77.735057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.735057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.735057 (E_RNA) where: Base-Base interactions energy: -27.671 where: short stacking energy: -26.380 Base-Backbone interact. energy: -0.992 local terms energy: -49.071927 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -1.823 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -229.451715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451715 (E_RNA) where: Base-Base interactions energy: -152.882 where: short stacking energy: -67.250 Base-Backbone interact. energy: -0.003 local terms energy: -76.567324 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -20.079 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -217.850144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.850144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.850144 (E_RNA) where: Base-Base interactions energy: -149.818 where: short stacking energy: -58.810 Base-Backbone interact. energy: -0.368 local terms energy: -67.664546 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -216.294943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.294943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.294943 (E_RNA) where: Base-Base interactions energy: -143.800 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.001 local terms energy: -72.493798 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -8.111 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -209.078709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.078709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.078709 (E_RNA) where: Base-Base interactions energy: -133.181 where: short stacking energy: -62.160 Base-Backbone interact. energy: -0.096 local terms energy: -75.801032 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.147 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -146.708800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.708800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.708800 (E_RNA) where: Base-Base interactions energy: -87.127 where: short stacking energy: -45.780 Base-Backbone interact. energy: -0.170 local terms energy: -59.411836 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -120.090703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.090703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.090703 (E_RNA) where: Base-Base interactions energy: -69.441 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.024 local terms energy: -50.625603 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -133.158743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.158743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.158743 (E_RNA) where: Base-Base interactions energy: -76.962 where: short stacking energy: -43.815 Base-Backbone interact. energy: -0.373 local terms energy: -55.823634 where: bonds (distance) C4'-P energy: -9.052 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -85.838281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.838281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.838281 (E_RNA) where: Base-Base interactions energy: -30.986 where: short stacking energy: -30.986 Base-Backbone interact. energy: -0.044 local terms energy: -54.807953 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -7.650 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: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -94.481128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.481128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.481128 (E_RNA) where: Base-Base interactions energy: -42.492 where: short stacking energy: -36.942 Base-Backbone interact. energy: -0.158 local terms energy: -51.831055 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -1.100 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -78.208078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.208078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.208078 (E_RNA) where: Base-Base interactions energy: -28.616 where: short stacking energy: -20.881 Base-Backbone interact. energy: -0.109 local terms energy: -49.483074 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -4.053 flat angles P-C4'-P energy: -9.224 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: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -223.193411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.193411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.193411 (E_RNA) where: Base-Base interactions energy: -147.979 where: short stacking energy: -69.231 Base-Backbone interact. energy: -0.470 local terms energy: -74.743631 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -210.984508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.984508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.984508 (E_RNA) where: Base-Base interactions energy: -153.290 where: short stacking energy: -58.552 Base-Backbone interact. energy: -1.478 local terms energy: -56.216895 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -9.615 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -201.490563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.490563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.490563 (E_RNA) where: Base-Base interactions energy: -137.918 where: short stacking energy: -59.824 Base-Backbone interact. energy: -0.677 local terms energy: -62.895265 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -209.360313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.360313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.360313 (E_RNA) where: Base-Base interactions energy: -142.317 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.400 local terms energy: -66.643350 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -14.588 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: 170 Temperature: 1.100000 Total energy: -171.379465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.379465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.379465 (E_RNA) where: Base-Base interactions energy: -102.729 where: short stacking energy: -59.796 Base-Backbone interact. energy: -0.137 local terms energy: -68.514163 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -105.454735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.454735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.454735 (E_RNA) where: Base-Base interactions energy: -51.118 where: short stacking energy: -39.087 Base-Backbone interact. energy: -0.600 local terms energy: -53.736856 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -150.268846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.268846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.268846 (E_RNA) where: Base-Base interactions energy: -104.698 where: short stacking energy: -41.285 Base-Backbone interact. energy: -0.626 local terms energy: -44.944338 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -93.753188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.753188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.753188 (E_RNA) where: Base-Base interactions energy: -46.081 where: short stacking energy: -36.604 Base-Backbone interact. energy: 0.259 local terms energy: -47.931093 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -6.211 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -82.893831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.893831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.893831 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.179 local terms energy: -50.706351 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -9.166 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -78.196187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.196187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.196187 (E_RNA) where: Base-Base interactions energy: -28.693 where: short stacking energy: -27.926 Base-Backbone interact. energy: 1.457 local terms energy: -50.959486 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -218.809746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.809746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.809746 (E_RNA) where: Base-Base interactions energy: -147.137 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.044 local terms energy: -71.628870 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -211.037720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.037720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.037720 (E_RNA) where: Base-Base interactions energy: -137.798 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.522 local terms energy: -72.717959 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -199.037556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.037556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037556 (E_RNA) where: Base-Base interactions energy: -129.956 where: short stacking energy: -44.423 Base-Backbone interact. energy: 0.228 local terms energy: -69.310419 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -210.095636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.095636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.095636 (E_RNA) where: Base-Base interactions energy: -144.758 where: short stacking energy: -52.138 Base-Backbone interact. energy: -0.105 local terms energy: -65.232774 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -161.779200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.779200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.779200 (E_RNA) where: Base-Base interactions energy: -96.985 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.144 local terms energy: -64.650524 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -9.624 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -158.055882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.055882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.055882 (E_RNA) where: Base-Base interactions energy: -101.123 where: short stacking energy: -45.956 Base-Backbone interact. energy: 0.353 local terms energy: -57.285917 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -8.043 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -112.753548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.753548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.753548 (E_RNA) where: Base-Base interactions energy: -68.997 where: short stacking energy: -25.420 Base-Backbone interact. energy: -0.209 local terms energy: -43.547704 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -4.710 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -123.660517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.660517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.660517 (E_RNA) where: Base-Base interactions energy: -66.709 where: short stacking energy: -39.560 Base-Backbone interact. energy: -0.199 local terms energy: -56.752673 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -7.966 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: 171 Temperature: 1.300000 Total energy: -82.182549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.182549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.182549 (E_RNA) where: Base-Base interactions energy: -30.796 where: short stacking energy: -20.364 Base-Backbone interact. energy: 0.254 local terms energy: -51.639850 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -74.523911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.523911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.523911 (E_RNA) where: Base-Base interactions energy: -32.265 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.354 local terms energy: -41.904617 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -215.175846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.175846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.175846 (E_RNA) where: Base-Base interactions energy: -140.777 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.008 local terms energy: -74.390913 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -20.524 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -203.772796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.772796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.772796 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -61.294 Base-Backbone interact. energy: -0.087 local terms energy: -66.697494 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -207.001727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.001727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.001727 (E_RNA) where: Base-Base interactions energy: -136.484 where: short stacking energy: -64.535 Base-Backbone interact. energy: 0.998 local terms energy: -71.515900 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -15.412 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: 172 Temperature: 1.050000 Total energy: -186.469805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.469805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.469805 (E_RNA) where: Base-Base interactions energy: -118.459 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.192 local terms energy: -67.819652 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -167.811042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.811042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.811042 (E_RNA) where: Base-Base interactions energy: -99.754 where: short stacking energy: -65.325 Base-Backbone interact. energy: -0.002 local terms energy: -68.055325 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -138.082476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.082476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.082476 (E_RNA) where: Base-Base interactions energy: -84.294 where: short stacking energy: -49.369 Base-Backbone interact. energy: -0.194 local terms energy: -53.594676 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -10.159 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -6.244 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: 172 Temperature: 1.200000 Total energy: -114.415511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.415511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.415511 (E_RNA) where: Base-Base interactions energy: -64.142 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.787 local terms energy: -49.486578 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -114.858956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.858956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.858956 (E_RNA) where: Base-Base interactions energy: -74.897 where: short stacking energy: -42.034 Base-Backbone interact. energy: 1.386 local terms energy: -41.347551 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -8.705 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -98.245229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.245229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.245229 (E_RNA) where: Base-Base interactions energy: -52.247 where: short stacking energy: -32.309 Base-Backbone interact. energy: -0.199 local terms energy: -45.799873 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -74.864591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.864591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.864591 (E_RNA) where: Base-Base interactions energy: -31.336 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.013 local terms energy: -43.515117 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -6.339 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: 173 Temperature: 0.900000 Total energy: -220.937464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.937464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.937464 (E_RNA) where: Base-Base interactions energy: -141.815 where: short stacking energy: -63.720 Base-Backbone interact. energy: -0.008 local terms energy: -79.113686 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -216.038857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.038857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.038857 (E_RNA) where: Base-Base interactions energy: -143.423 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.002 local terms energy: -72.613483 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -216.666408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.666408 (E_RNA) where: Base-Base interactions energy: -144.456 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.350 local terms energy: -71.860793 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -11.033 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -191.230518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.230518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.230518 (E_RNA) where: Base-Base interactions energy: -133.347 where: short stacking energy: -55.671 Base-Backbone interact. energy: -0.484 local terms energy: -57.399923 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -160.993010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.993010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.993010 (E_RNA) where: Base-Base interactions energy: -103.540 where: short stacking energy: -56.552 Base-Backbone interact. energy: -0.100 local terms energy: -57.352234 where: bonds (distance) C4'-P energy: -8.767 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -2.804 tors. eta vs tors. theta energy: -16.145 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -187.351611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.351611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.351611 (E_RNA) where: Base-Base interactions energy: -110.962 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.618 local terms energy: -75.771254 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -19.099 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -102.997716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.997716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997716 (E_RNA) where: Base-Base interactions energy: -50.588 where: short stacking energy: -26.786 Base-Backbone interact. energy: 0.143 local terms energy: -52.553405 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -7.206 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: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -131.146814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.146814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.146814 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.735 local terms energy: -50.149431 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -9.950 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -108.403980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.403980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.403980 (E_RNA) where: Base-Base interactions energy: -58.269 where: short stacking energy: -27.989 Base-Backbone interact. energy: 1.172 local terms energy: -51.307000 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -87.910256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.910256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.910256 (E_RNA) where: Base-Base interactions energy: -35.731 where: short stacking energy: -35.731 Base-Backbone interact. energy: -0.026 local terms energy: -52.153311 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -4.083 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: 174 Temperature: 0.900000 Total energy: -218.558869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.558869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.558869 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.003 local terms energy: -76.017020 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -219.815200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.815200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.815200 (E_RNA) where: Base-Base interactions energy: -142.838 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.120 local terms energy: -76.857595 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -203.467888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.467888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.467888 (E_RNA) where: Base-Base interactions energy: -146.286 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.149 local terms energy: -57.032636 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: 1.960 tors. eta vs tors. theta energy: -12.459 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -212.140769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.140769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.140769 (E_RNA) where: Base-Base interactions energy: -151.257 where: short stacking energy: -69.416 Base-Backbone interact. energy: -0.009 local terms energy: -60.874888 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -155.003465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.003465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.003465 (E_RNA) where: Base-Base interactions energy: -90.913 where: short stacking energy: -48.964 Base-Backbone interact. energy: 0.729 local terms energy: -64.819435 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -161.319278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.319278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.319278 (E_RNA) where: Base-Base interactions energy: -89.709 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.131 local terms energy: -71.478918 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -15.419 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: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -143.401945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.401945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.401945 (E_RNA) where: Base-Base interactions energy: -81.585 where: short stacking energy: -42.898 Base-Backbone interact. energy: 0.256 local terms energy: -62.072695 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -81.448800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.448800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.448800 (E_RNA) where: Base-Base interactions energy: -38.997 where: short stacking energy: -16.467 Base-Backbone interact. energy: -0.692 local terms energy: -41.759747 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -9.276 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -89.522367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.522367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.522367 (E_RNA) where: Base-Base interactions energy: -42.306 where: short stacking energy: -22.068 Base-Backbone interact. energy: -0.290 local terms energy: -46.926087 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -84.441777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.441777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.441777 (E_RNA) where: Base-Base interactions energy: -33.074 where: short stacking energy: -22.061 Base-Backbone interact. energy: 1.168 local terms energy: -52.535636 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -214.002227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.002227 (E_RNA) where: Base-Base interactions energy: -142.394 where: short stacking energy: -61.770 Base-Backbone interact. energy: 0.412 local terms energy: -72.020085 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -16.899 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: 175 Temperature: 0.950000 Total energy: -212.014762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014762 (E_RNA) where: Base-Base interactions energy: -141.191 where: short stacking energy: -59.549 Base-Backbone interact. energy: -0.196 local terms energy: -70.628097 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -202.231890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.231890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.231890 (E_RNA) where: Base-Base interactions energy: -136.006 where: short stacking energy: -52.978 Base-Backbone interact. energy: -0.254 local terms energy: -65.971137 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -212.798638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.798638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.798638 (E_RNA) where: Base-Base interactions energy: -140.461 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.001 local terms energy: -72.336689 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -150.964886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.964886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.964886 (E_RNA) where: Base-Base interactions energy: -83.480 where: short stacking energy: -46.138 Base-Backbone interact. energy: -0.190 local terms energy: -67.294252 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.062 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -137.642131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.642131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.642131 (E_RNA) where: Base-Base interactions energy: -77.264 where: short stacking energy: -40.635 Base-Backbone interact. energy: -0.485 local terms energy: -59.893203 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -10.348 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -135.099649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.099649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.099649 (E_RNA) where: Base-Base interactions energy: -75.757 where: short stacking energy: -44.437 Base-Backbone interact. energy: -0.458 local terms energy: -58.884513 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -10.961 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -96.236673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.236673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.236673 (E_RNA) where: Base-Base interactions energy: -39.013 where: short stacking energy: -17.957 Base-Backbone interact. energy: -0.213 local terms energy: -57.011028 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -80.009592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.009592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.009592 (E_RNA) where: Base-Base interactions energy: -31.434 where: short stacking energy: -20.765 Base-Backbone interact. energy: -0.025 local terms energy: -48.550941 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -5.117 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -71.352290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.352290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.352290 (E_RNA) where: Base-Base interactions energy: -30.337 where: short stacking energy: -20.093 Base-Backbone interact. energy: -0.149 local terms energy: -40.865437 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: 5.074 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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -222.810376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.810376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.810376 (E_RNA) where: Base-Base interactions energy: -144.896 where: short stacking energy: -73.363 Base-Backbone interact. energy: -0.007 local terms energy: -77.907371 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -20.036 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -215.996874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.996874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.996874 (E_RNA) where: Base-Base interactions energy: -147.083 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.743 local terms energy: -68.171265 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -209.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.194751 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.437 local terms energy: -69.098716 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -201.734143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.734143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.734143 (E_RNA) where: Base-Base interactions energy: -140.292 where: short stacking energy: -61.409 Base-Backbone interact. energy: -0.159 local terms energy: -61.283167 where: bonds (distance) C4'-P energy: -9.244 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -146.609066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.609066 (E_RNA) where: Base-Base interactions energy: -87.272 where: short stacking energy: -52.284 Base-Backbone interact. energy: -0.006 local terms energy: -59.331276 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -147.307239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.307239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.307239 (E_RNA) where: Base-Base interactions energy: -90.083 where: short stacking energy: -47.508 Base-Backbone interact. energy: -0.125 local terms energy: -57.099060 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -5.896 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -153.729481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.729481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.729481 (E_RNA) where: Base-Base interactions energy: -102.376 where: short stacking energy: -42.570 Base-Backbone interact. energy: -1.233 local terms energy: -50.121083 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -87.290533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.290533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.290533 (E_RNA) where: Base-Base interactions energy: -30.767 where: short stacking energy: -30.767 Base-Backbone interact. energy: -0.322 local terms energy: -56.201443 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -84.788844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.788844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.788844 (E_RNA) where: Base-Base interactions energy: -41.432 where: short stacking energy: -35.093 Base-Backbone interact. energy: -0.310 local terms energy: -43.047653 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -1.190 tors. eta vs tors. theta energy: -6.531 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: 176 Temperature: 1.350000 Total energy: -89.445700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.445700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.445700 (E_RNA) where: Base-Base interactions energy: -34.587 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.053 local terms energy: -54.805985 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -5.168 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -224.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.335769 (E_RNA) where: Base-Base interactions energy: -146.866 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.076 local terms energy: -77.393932 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -9.773 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -218.608434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.608434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.608434 (E_RNA) where: Base-Base interactions energy: -149.032 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.632 local terms energy: -68.944859 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -204.566477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.566477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.566477 (E_RNA) where: Base-Base interactions energy: -140.506 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.768 local terms energy: -63.292582 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -204.085315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.085315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.085315 (E_RNA) where: Base-Base interactions energy: -134.018 where: short stacking energy: -59.446 Base-Backbone interact. energy: -0.238 local terms energy: -69.829284 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -147.942998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.942998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.942998 (E_RNA) where: Base-Base interactions energy: -86.901 where: short stacking energy: -53.294 Base-Backbone interact. energy: 0.487 local terms energy: -61.528675 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -145.697038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.697038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.697038 (E_RNA) where: Base-Base interactions energy: -89.856 where: short stacking energy: -52.644 Base-Backbone interact. energy: -0.004 local terms energy: -55.837061 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -6.101 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -144.325497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.325497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.325497 (E_RNA) where: Base-Base interactions energy: -87.485 where: short stacking energy: -42.133 Base-Backbone interact. energy: -0.141 local terms energy: -56.700153 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -91.594031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.594031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.594031 (E_RNA) where: Base-Base interactions energy: -45.029 where: short stacking energy: -20.764 Base-Backbone interact. energy: -0.419 local terms energy: -46.145836 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: 1.258 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -87.582121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.582121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.582121 (E_RNA) where: Base-Base interactions energy: -35.241 where: short stacking energy: -35.241 Base-Backbone interact. energy: -0.201 local terms energy: -52.139780 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -7.946 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -80.189298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.189298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.189298 (E_RNA) where: Base-Base interactions energy: -33.131 where: short stacking energy: -33.131 Base-Backbone interact. energy: 1.284 local terms energy: -48.341822 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -224.186311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.186311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.186311 (E_RNA) where: Base-Base interactions energy: -150.921 where: short stacking energy: -68.128 Base-Backbone interact. energy: -0.002 local terms energy: -73.263327 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -217.552658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.552658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.552658 (E_RNA) where: Base-Base interactions energy: -144.519 where: short stacking energy: -64.115 Base-Backbone interact. energy: -0.002 local terms energy: -73.031852 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -203.405444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.405444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.405444 (E_RNA) where: Base-Base interactions energy: -131.814 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.220 local terms energy: -71.371815 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -203.933334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.933334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.933334 (E_RNA) where: Base-Base interactions energy: -134.177 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.047 local terms energy: -69.708957 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -146.812856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.812856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.812856 (E_RNA) where: Base-Base interactions energy: -91.683 where: short stacking energy: -48.533 Base-Backbone interact. energy: 0.784 local terms energy: -55.914007 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -154.125885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.125885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.125885 (E_RNA) where: Base-Base interactions energy: -88.247 where: short stacking energy: -46.513 Base-Backbone interact. energy: -0.031 local terms energy: -65.848516 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -12.522 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -149.029104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.029104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.029104 (E_RNA) where: Base-Base interactions energy: -85.976 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.023 local terms energy: -63.029755 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -94.250855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.250855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.250855 (E_RNA) where: Base-Base interactions energy: -47.657 where: short stacking energy: -35.723 Base-Backbone interact. energy: -0.929 local terms energy: -45.664860 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -79.474383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.474383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.474383 (E_RNA) where: Base-Base interactions energy: -35.806 where: short stacking energy: -24.637 Base-Backbone interact. energy: -0.137 local terms energy: -43.530850 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -78.846330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.846330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.846330 (E_RNA) where: Base-Base interactions energy: -37.129 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.449 local terms energy: -41.268201 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -3.030 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -222.569455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.569455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.569455 (E_RNA) where: Base-Base interactions energy: -149.418 where: short stacking energy: -69.538 Base-Backbone interact. energy: 1.092 local terms energy: -74.243236 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -217.072636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.072636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.072636 (E_RNA) where: Base-Base interactions energy: -140.190 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.266 local terms energy: -76.617303 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -17.121 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -217.396761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.396761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.396761 (E_RNA) where: Base-Base interactions energy: -138.171 where: short stacking energy: -61.420 Base-Backbone interact. energy: -0.089 local terms energy: -79.136720 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -214.055654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.055654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.055654 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -59.702 Base-Backbone interact. energy: -1.099 local terms energy: -62.712366 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -145.516707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.516707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.516707 (E_RNA) where: Base-Base interactions energy: -84.181 where: short stacking energy: -47.622 Base-Backbone interact. energy: 0.268 local terms energy: -61.603707 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -149.390384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.390384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.390384 (E_RNA) where: Base-Base interactions energy: -90.425 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.089 local terms energy: -58.876816 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -145.006151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.006151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.006151 (E_RNA) where: Base-Base interactions energy: -91.800 where: short stacking energy: -48.619 Base-Backbone interact. energy: -0.425 local terms energy: -52.780807 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -85.555698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.555698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.555698 (E_RNA) where: Base-Base interactions energy: -35.094 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.051 local terms energy: -50.410765 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -94.103840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.103840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.103840 (E_RNA) where: Base-Base interactions energy: -36.695 where: short stacking energy: -35.563 Base-Backbone interact. energy: -0.445 local terms energy: -56.963242 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -7.587 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -82.186722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.186722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.186722 (E_RNA) where: Base-Base interactions energy: -36.462 where: short stacking energy: -32.690 Base-Backbone interact. energy: -0.188 local terms energy: -45.536712 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -231.716557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.716557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.716557 (E_RNA) where: Base-Base interactions energy: -151.524 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.116 local terms energy: -80.075954 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -210.414765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.414765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.414765 (E_RNA) where: Base-Base interactions energy: -146.054 where: short stacking energy: -60.687 Base-Backbone interact. energy: 1.178 local terms energy: -65.538714 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -215.329725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.329725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.329725 (E_RNA) where: Base-Base interactions energy: -153.302 where: short stacking energy: -65.058 Base-Backbone interact. energy: -0.466 local terms energy: -61.562238 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -210.169979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.169979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.169979 (E_RNA) where: Base-Base interactions energy: -134.331 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.415 local terms energy: -75.424122 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -153.150431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.150431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.150431 (E_RNA) where: Base-Base interactions energy: -91.154 where: short stacking energy: -49.334 Base-Backbone interact. energy: -0.338 local terms energy: -61.657645 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -134.883764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.883764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.883764 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -48.207 Base-Backbone interact. energy: -0.210 local terms energy: -52.812928 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -142.489737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.489737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.489737 (E_RNA) where: Base-Base interactions energy: -79.271 where: short stacking energy: -34.981 Base-Backbone interact. energy: -0.013 local terms energy: -63.206059 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -10.351 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -83.595501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.595501 (E_RNA) where: Base-Base interactions energy: -34.856 where: short stacking energy: -34.391 Base-Backbone interact. energy: -0.047 local terms energy: -48.693145 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -4.283 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -80.552603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.552603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.552603 (E_RNA) where: Base-Base interactions energy: -35.758 where: short stacking energy: -31.479 Base-Backbone interact. energy: -1.134 local terms energy: -43.661112 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -87.680944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.680944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.680944 (E_RNA) where: Base-Base interactions energy: -47.325 where: short stacking energy: -25.320 Base-Backbone interact. energy: -0.152 local terms energy: -40.204543 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -217.686341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.686341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.686341 (E_RNA) where: Base-Base interactions energy: -142.266 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.001 local terms energy: -75.418894 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -212.702918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.702918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.702918 (E_RNA) where: Base-Base interactions energy: -144.427 where: short stacking energy: -57.746 Base-Backbone interact. energy: -0.024 local terms energy: -68.251306 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -15.633 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -204.552661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.552661 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -55.751 Base-Backbone interact. energy: 0.454 local terms energy: -69.446431 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -208.710507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.710507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.710507 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.015 local terms energy: -66.833427 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -166.178023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.178023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.178023 (E_RNA) where: Base-Base interactions energy: -99.955 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.082 local terms energy: -66.141359 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -14.909 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -134.339239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.339239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.339239 (E_RNA) where: Base-Base interactions energy: -78.311 where: short stacking energy: -41.800 Base-Backbone interact. energy: -0.993 local terms energy: -55.035681 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -129.729838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.729838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.729838 (E_RNA) where: Base-Base interactions energy: -77.639 where: short stacking energy: -29.945 Base-Backbone interact. energy: -0.210 local terms energy: -51.880398 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.258 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -84.798104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.798104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.798104 (E_RNA) where: Base-Base interactions energy: -34.243 where: short stacking energy: -31.895 Base-Backbone interact. energy: -0.128 local terms energy: -50.427542 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -80.212332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.212332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.212332 (E_RNA) where: Base-Base interactions energy: -38.037 where: short stacking energy: -38.037 Base-Backbone interact. energy: 0.852 local terms energy: -43.027151 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -81.280712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.280712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.280712 (E_RNA) where: Base-Base interactions energy: -32.674 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.054 local terms energy: -48.553202 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -222.430578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.430578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.430578 (E_RNA) where: Base-Base interactions energy: -146.026 where: short stacking energy: -70.945 Base-Backbone interact. energy: -0.006 local terms energy: -76.398668 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -224.290711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.290711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.290711 (E_RNA) where: Base-Base interactions energy: -150.817 where: short stacking energy: -65.969 Base-Backbone interact. energy: 0.225 local terms energy: -73.698920 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -208.481251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.481251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.481251 (E_RNA) where: Base-Base interactions energy: -146.169 where: short stacking energy: -56.528 Base-Backbone interact. energy: -0.183 local terms energy: -62.129449 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -15.536 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -206.959858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.959858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.959858 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.835 local terms energy: -72.973267 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -18.621 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -132.158817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.158817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.158817 (E_RNA) where: Base-Base interactions energy: -72.778 where: short stacking energy: -39.566 Base-Backbone interact. energy: -0.130 local terms energy: -59.250518 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -143.840894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.840894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.840894 (E_RNA) where: Base-Base interactions energy: -77.368 where: short stacking energy: -43.981 Base-Backbone interact. energy: -0.017 local terms energy: -66.455837 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -131.212132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.212132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.212132 (E_RNA) where: Base-Base interactions energy: -77.750 where: short stacking energy: -34.187 Base-Backbone interact. energy: 1.631 local terms energy: -55.093752 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -3.225 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -89.553988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.553988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.553988 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -33.307 Base-Backbone interact. energy: -0.219 local terms energy: -53.558617 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -88.202900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.202900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.202900 (E_RNA) where: Base-Base interactions energy: -42.785 where: short stacking energy: -28.282 Base-Backbone interact. energy: -0.111 local terms energy: -45.307207 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -7.057 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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -77.440357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.440357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.440357 (E_RNA) where: Base-Base interactions energy: -29.230 where: short stacking energy: -28.452 Base-Backbone interact. energy: -0.133 local terms energy: -48.077026 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -4.283 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -215.002541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.002541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.002541 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.007 local terms energy: -69.717829 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -209.187549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.187549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.187549 (E_RNA) where: Base-Base interactions energy: -136.908 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.082 local terms energy: -72.197792 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -208.454846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.454846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.454846 (E_RNA) where: Base-Base interactions energy: -134.721 where: short stacking energy: -55.644 Base-Backbone interact. energy: -0.244 local terms energy: -73.490050 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -15.378 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -211.206889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.206889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.206889 (E_RNA) where: Base-Base interactions energy: -141.485 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.766 local terms energy: -68.956726 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -142.961205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.961205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.961205 (E_RNA) where: Base-Base interactions energy: -75.250 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.243 local terms energy: -67.467794 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -142.126356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.126356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.126356 (E_RNA) where: Base-Base interactions energy: -87.251 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.221 local terms energy: -54.653994 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -139.034279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.034279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.034279 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.195 local terms energy: -55.902437 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -12.345 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -83.528735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.528735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.528735 (E_RNA) where: Base-Base interactions energy: -35.064 where: short stacking energy: -35.064 Base-Backbone interact. energy: -0.056 local terms energy: -48.408134 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -84.428041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.428041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.428041 (E_RNA) where: Base-Base interactions energy: -27.363 where: short stacking energy: -27.363 Base-Backbone interact. energy: -0.084 local terms energy: -56.981014 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -8.654 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -80.983634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.983634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.983634 (E_RNA) where: Base-Base interactions energy: -24.296 where: short stacking energy: -21.068 Base-Backbone interact. energy: -0.079 local terms energy: -56.608204 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -6.947 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -210.550825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.550825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.550825 (E_RNA) where: Base-Base interactions energy: -136.784 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.135 local terms energy: -73.631537 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -214.065396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.065396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.065396 (E_RNA) where: Base-Base interactions energy: -151.305 where: short stacking energy: -60.785 Base-Backbone interact. energy: 1.148 local terms energy: -63.908570 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -14.201 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -220.371147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.371147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.371147 (E_RNA) where: Base-Base interactions energy: -146.404 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.002 local terms energy: -73.964781 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -209.936775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.936775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.936775 (E_RNA) where: Base-Base interactions energy: -136.382 where: short stacking energy: -55.844 Base-Backbone interact. energy: -0.023 local terms energy: -73.532338 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -151.291983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.291983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.291983 (E_RNA) where: Base-Base interactions energy: -95.724 where: short stacking energy: -53.514 Base-Backbone interact. energy: 3.550 local terms energy: -59.117502 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -155.105285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.105285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.105285 (E_RNA) where: Base-Base interactions energy: -96.635 where: short stacking energy: -45.690 Base-Backbone interact. energy: -0.232 local terms energy: -58.238272 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -148.954017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.954017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.954017 (E_RNA) where: Base-Base interactions energy: -85.680 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.595 local terms energy: -62.678945 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -15.201 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -98.841361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.841361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.841361 (E_RNA) where: Base-Base interactions energy: -46.161 where: short stacking energy: -24.820 Base-Backbone interact. energy: 2.044 local terms energy: -54.724026 where: bonds (distance) C4'-P energy: -10.030 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -85.360525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.360525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.360525 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.034 local terms energy: -47.350738 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -75.478573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.478573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.478573 (E_RNA) where: Base-Base interactions energy: -31.723 where: short stacking energy: -30.082 Base-Backbone interact. energy: 0.780 local terms energy: -44.534756 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -215.487011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.487011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.487011 (E_RNA) where: Base-Base interactions energy: -146.519 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.232 local terms energy: -68.736190 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -221.145512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.145512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.145512 (E_RNA) where: Base-Base interactions energy: -143.750 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.720 local terms energy: -76.675185 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -211.420420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.420420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.420420 (E_RNA) where: Base-Base interactions energy: -138.700 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.511 local terms energy: -72.209041 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -196.430120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.430120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.430120 (E_RNA) where: Base-Base interactions energy: -127.459 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.070 local terms energy: -68.901864 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -159.765798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.765798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.765798 (E_RNA) where: Base-Base interactions energy: -108.027 where: short stacking energy: -42.189 Base-Backbone interact. energy: -0.078 local terms energy: -51.660931 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -7.926 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -145.912326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.912326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.912326 (E_RNA) where: Base-Base interactions energy: -90.434 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.259 local terms energy: -55.219759 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -144.397726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.397726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.397726 (E_RNA) where: Base-Base interactions energy: -90.420 where: short stacking energy: -51.177 Base-Backbone interact. energy: 0.376 local terms energy: -54.353528 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -104.928050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.928050 (E_RNA) where: Base-Base interactions energy: -51.167 where: short stacking energy: -30.195 Base-Backbone interact. energy: 0.200 local terms energy: -53.960396 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -86.660028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.660028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.660028 (E_RNA) where: Base-Base interactions energy: -36.503 where: short stacking energy: -30.627 Base-Backbone interact. energy: -0.093 local terms energy: -50.063724 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -7.050 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -86.610539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.610539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.610539 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -29.402 Base-Backbone interact. energy: -1.107 local terms energy: -38.947453 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -1.580 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -222.516423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.516423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.516423 (E_RNA) where: Base-Base interactions energy: -149.804 where: short stacking energy: -64.323 Base-Backbone interact. energy: -0.065 local terms energy: -72.646845 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -218.685157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.685157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.685157 (E_RNA) where: Base-Base interactions energy: -148.406 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.862 local terms energy: -69.416573 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -205.909182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.909182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.909182 (E_RNA) where: Base-Base interactions energy: -129.960 where: short stacking energy: -61.069 Base-Backbone interact. energy: -0.042 local terms energy: -75.907014 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -207.961810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.961810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.961810 (E_RNA) where: Base-Base interactions energy: -136.835 where: short stacking energy: -56.242 Base-Backbone interact. energy: 0.901 local terms energy: -72.027251 where: bonds (distance) C4'-P energy: -7.475 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -172.147188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.147188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.147188 (E_RNA) where: Base-Base interactions energy: -107.770 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.492 local terms energy: -63.884398 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -11.621 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -150.370558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.370558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.370558 (E_RNA) where: Base-Base interactions energy: -84.711 where: short stacking energy: -47.006 Base-Backbone interact. energy: -0.261 local terms energy: -65.398780 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -132.637949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.637949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.637949 (E_RNA) where: Base-Base interactions energy: -77.051 where: short stacking energy: -36.000 Base-Backbone interact. energy: 2.441 local terms energy: -58.028684 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -3.746 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: 186 Temperature: 1.250000 Total energy: -85.383906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.383906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.383906 (E_RNA) where: Base-Base interactions energy: -32.878 where: short stacking energy: -31.745 Base-Backbone interact. energy: -0.180 local terms energy: -52.326536 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -2.806 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -80.834437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.834437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.834437 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.094 local terms energy: -47.336193 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -4.547 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -113.904384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.904384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.904384 (E_RNA) where: Base-Base interactions energy: -68.676 where: short stacking energy: -33.850 Base-Backbone interact. energy: -1.055 local terms energy: -44.173639 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -1.439 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -224.063640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.063640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.063640 (E_RNA) where: Base-Base interactions energy: -144.995 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.002 local terms energy: -79.066890 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -216.240458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.240458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.240458 (E_RNA) where: Base-Base interactions energy: -144.484 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.575 local terms energy: -71.181826 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -18.225 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -212.505500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.505500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.505500 (E_RNA) where: Base-Base interactions energy: -145.922 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.775 local terms energy: -65.809290 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -209.854931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.854931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.854931 (E_RNA) where: Base-Base interactions energy: -137.879 where: short stacking energy: -60.048 Base-Backbone interact. energy: -1.618 local terms energy: -70.357247 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -182.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.546841 (E_RNA) where: Base-Base interactions energy: -116.934 where: short stacking energy: -60.038 Base-Backbone interact. energy: -0.321 local terms energy: -65.292224 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -15.355 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -144.503775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.503775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.503775 (E_RNA) where: Base-Base interactions energy: -84.935 where: short stacking energy: -43.225 Base-Backbone interact. energy: -0.733 local terms energy: -58.835679 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -1.637 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -149.061873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.061873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.061873 (E_RNA) where: Base-Base interactions energy: -93.095 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.021 local terms energy: -55.946285 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -103.875111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.875111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.875111 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.006 local terms energy: -60.587820 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -79.781342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.781342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.781342 (E_RNA) where: Base-Base interactions energy: -28.613 where: short stacking energy: -19.177 Base-Backbone interact. energy: -0.178 local terms energy: -50.989861 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -82.315712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.315712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.315712 (E_RNA) where: Base-Base interactions energy: -25.488 where: short stacking energy: -25.488 Base-Backbone interact. energy: -0.033 local terms energy: -56.795006 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -213.059947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.059947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.059947 (E_RNA) where: Base-Base interactions energy: -146.329 where: short stacking energy: -65.879 Base-Backbone interact. energy: -0.161 local terms energy: -66.570537 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -225.912642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.912642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.912642 (E_RNA) where: Base-Base interactions energy: -150.812 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.002 local terms energy: -75.097961 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -210.911303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911303 (E_RNA) where: Base-Base interactions energy: -141.722 where: short stacking energy: -59.473 Base-Backbone interact. energy: -0.001 local terms energy: -69.187888 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -15.349 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: 188 Temperature: 1.050000 Total energy: -211.374234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.374234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.374234 (E_RNA) where: Base-Base interactions energy: -141.924 where: short stacking energy: -62.173 Base-Backbone interact. energy: -0.243 local terms energy: -69.207589 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -188.825826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.825826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.825826 (E_RNA) where: Base-Base interactions energy: -126.740 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.277 local terms energy: -61.809350 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -5.536 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -137.931319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.931319 (E_RNA) where: Base-Base interactions energy: -72.824 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.590 local terms energy: -64.517596 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -143.113787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.113787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.113787 (E_RNA) where: Base-Base interactions energy: -84.833 where: short stacking energy: -43.902 Base-Backbone interact. energy: 2.208 local terms energy: -60.488690 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -10.263 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: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -98.447002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.447002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.447002 (E_RNA) where: Base-Base interactions energy: -44.007 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.085 local terms energy: -54.354962 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -8.625 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -77.552214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.552214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.552214 (E_RNA) where: Base-Base interactions energy: -31.970 where: short stacking energy: -31.346 Base-Backbone interact. energy: -0.281 local terms energy: -45.301444 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: 1.287 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -77.083364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.083364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.083364 (E_RNA) where: Base-Base interactions energy: -26.255 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.018 local terms energy: -50.810101 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -6.244 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: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -216.458520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.458520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.458520 (E_RNA) where: Base-Base interactions energy: -146.781 where: short stacking energy: -68.272 Base-Backbone interact. energy: 0.516 local terms energy: -70.192985 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -17.321 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -212.262144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.262144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.262144 (E_RNA) where: Base-Base interactions energy: -141.880 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.002 local terms energy: -70.380364 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -207.605794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.605794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.605794 (E_RNA) where: Base-Base interactions energy: -133.963 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.026 local terms energy: -73.616528 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -187.147824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.147824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.147824 (E_RNA) where: Base-Base interactions energy: -123.974 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.141 local terms energy: -63.032653 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -175.404932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.404932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.404932 (E_RNA) where: Base-Base interactions energy: -111.362 where: short stacking energy: -58.096 Base-Backbone interact. energy: -0.681 local terms energy: -63.362086 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -161.506761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.506761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.506761 (E_RNA) where: Base-Base interactions energy: -95.001 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.027 local terms energy: -66.479119 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -16.403 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: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -156.233421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.233421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.233421 (E_RNA) where: Base-Base interactions energy: -95.821 where: short stacking energy: -50.280 Base-Backbone interact. energy: -0.100 local terms energy: -60.312012 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -10.909 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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -89.550710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.550710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.550710 (E_RNA) where: Base-Base interactions energy: -37.448 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.111 local terms energy: -51.992047 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -95.171938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.171938 (E_RNA) where: Base-Base interactions energy: -51.352 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.077 local terms energy: -43.743074 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -9.861 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -84.134958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.134958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.134958 (E_RNA) where: Base-Base interactions energy: -39.085 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.134 local terms energy: -44.916125 where: bonds (distance) C4'-P energy: -6.336 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -11.614 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -221.299183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.299183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.299183 (E_RNA) where: Base-Base interactions energy: -147.499 where: short stacking energy: -66.644 Base-Backbone interact. energy: -0.633 local terms energy: -73.166659 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -16.352 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -215.628364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.628364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.628364 (E_RNA) where: Base-Base interactions energy: -139.182 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.396 local terms energy: -76.050561 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -216.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.538801 (E_RNA) where: Base-Base interactions energy: -146.261 where: short stacking energy: -69.117 Base-Backbone interact. energy: -0.983 local terms energy: -69.294899 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -192.436925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.436925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.436925 (E_RNA) where: Base-Base interactions energy: -127.299 where: short stacking energy: -50.864 Base-Backbone interact. energy: -1.200 local terms energy: -63.937812 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -179.496994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.496994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.496994 (E_RNA) where: Base-Base interactions energy: -117.053 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.201 local terms energy: -62.243221 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -164.079455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.079455 (E_RNA) where: Base-Base interactions energy: -89.421 where: short stacking energy: -55.320 Base-Backbone interact. energy: -0.182 local terms energy: -74.476370 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -17.583 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: 190 Temperature: 1.200000 Total energy: -132.114371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.114371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.114371 (E_RNA) where: Base-Base interactions energy: -79.471 where: short stacking energy: -44.856 Base-Backbone interact. energy: -0.854 local terms energy: -51.789304 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -99.799013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.799013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.799013 (E_RNA) where: Base-Base interactions energy: -41.055 where: short stacking energy: -38.908 Base-Backbone interact. energy: -0.049 local terms energy: -58.695512 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -87.299394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.299394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.299394 (E_RNA) where: Base-Base interactions energy: -45.544 where: short stacking energy: -31.401 Base-Backbone interact. energy: -0.144 local terms energy: -41.611353 where: bonds (distance) C4'-P energy: -7.582 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -84.473286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.473286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.473286 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -30.577 Base-Backbone interact. energy: 0.662 local terms energy: -54.558377 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -225.128786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.128786 (E_RNA) where: Base-Base interactions energy: -145.343 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.936 local terms energy: -78.849905 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -12.833 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -214.239767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.239767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.239767 (E_RNA) where: Base-Base interactions energy: -141.809 where: short stacking energy: -66.687 Base-Backbone interact. energy: -0.090 local terms energy: -72.341359 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -203.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.796355 (E_RNA) where: Base-Base interactions energy: -137.266 where: short stacking energy: -60.390 Base-Backbone interact. energy: -0.005 local terms energy: -66.524974 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -187.401481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.401481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.401481 (E_RNA) where: Base-Base interactions energy: -124.624 where: short stacking energy: -53.404 Base-Backbone interact. energy: -0.210 local terms energy: -62.568013 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -200.760016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.760016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.760016 (E_RNA) where: Base-Base interactions energy: -135.600 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.696 local terms energy: -64.463968 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -18.058 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -148.788430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.788430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.788430 (E_RNA) where: Base-Base interactions energy: -100.491 where: short stacking energy: -48.909 Base-Backbone interact. energy: 1.601 local terms energy: -49.898647 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -9.294 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -136.864130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.864130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.864130 (E_RNA) where: Base-Base interactions energy: -77.116 where: short stacking energy: -46.275 Base-Backbone interact. energy: -0.876 local terms energy: -58.871917 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -8.968 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -101.956179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.956179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.956179 (E_RNA) where: Base-Base interactions energy: -42.942 where: short stacking energy: -34.947 Base-Backbone interact. energy: -0.196 local terms energy: -58.817898 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -87.710770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.710770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.710770 (E_RNA) where: Base-Base interactions energy: -36.428 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.024 local terms energy: -51.258411 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -8.184 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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -123.669582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.669582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.669582 (E_RNA) where: Base-Base interactions energy: -67.637 where: short stacking energy: -36.905 Base-Backbone interact. energy: 0.064 local terms energy: -56.096468 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -218.912032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.912032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.912032 (E_RNA) where: Base-Base interactions energy: -143.524 where: short stacking energy: -63.748 Base-Backbone interact. energy: -0.041 local terms energy: -75.346743 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -17.523 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -222.449171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.449171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.449171 (E_RNA) where: Base-Base interactions energy: -149.259 where: short stacking energy: -66.314 Base-Backbone interact. energy: 0.574 local terms energy: -73.764021 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -203.465165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.465165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.465165 (E_RNA) where: Base-Base interactions energy: -132.830 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.284 local terms energy: -70.351281 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -17.222 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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -163.124933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.124933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.124933 (E_RNA) where: Base-Base interactions energy: -98.797 where: short stacking energy: -59.397 Base-Backbone interact. energy: -0.682 local terms energy: -63.645550 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -148.602771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.602771 (E_RNA) where: Base-Base interactions energy: -83.323 where: short stacking energy: -45.001 Base-Backbone interact. energy: -0.599 local terms energy: -64.681030 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -193.631660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.631660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.631660 (E_RNA) where: Base-Base interactions energy: -132.777 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.168 local terms energy: -60.686609 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -89.711781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.711781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.711781 (E_RNA) where: Base-Base interactions energy: -45.297 where: short stacking energy: -37.650 Base-Backbone interact. energy: -0.196 local terms energy: -44.218489 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -118.900104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.900104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.900104 (E_RNA) where: Base-Base interactions energy: -68.856 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.319 local terms energy: -49.725986 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -92.251438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.251438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.251438 (E_RNA) where: Base-Base interactions energy: -40.519 where: short stacking energy: -33.502 Base-Backbone interact. energy: 0.122 local terms energy: -51.853890 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -78.667769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.667769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.667769 (E_RNA) where: Base-Base interactions energy: -25.120 where: short stacking energy: -25.420 Base-Backbone interact. energy: -0.244 local terms energy: -53.303095 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -4.672 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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -211.592817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.592817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.592817 (E_RNA) where: Base-Base interactions energy: -139.514 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.041 local terms energy: -72.038673 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -215.626253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.626253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.626253 (E_RNA) where: Base-Base interactions energy: -139.776 where: short stacking energy: -62.581 Base-Backbone interact. energy: -0.001 local terms energy: -75.849284 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -213.879787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.879787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.879787 (E_RNA) where: Base-Base interactions energy: -138.027 where: short stacking energy: -63.977 Base-Backbone interact. energy: 0.304 local terms energy: -76.157011 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -164.452943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.452943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.452943 (E_RNA) where: Base-Base interactions energy: -92.972 where: short stacking energy: -55.017 Base-Backbone interact. energy: -0.039 local terms energy: -71.442394 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -161.185920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.185920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.185920 (E_RNA) where: Base-Base interactions energy: -91.946 where: short stacking energy: -51.943 Base-Backbone interact. energy: -0.407 local terms energy: -68.832898 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -15.518 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -167.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.433740 (E_RNA) where: Base-Base interactions energy: -111.400 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.932 local terms energy: -55.102122 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -101.811349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.811349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.811349 (E_RNA) where: Base-Base interactions energy: -43.809 where: short stacking energy: -43.809 Base-Backbone interact. energy: -0.061 local terms energy: -57.942153 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -6.767 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -141.630178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.630178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.630178 (E_RNA) where: Base-Base interactions energy: -83.990 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.002 local terms energy: -57.638465 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -8.800 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -90.845810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.845810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.845810 (E_RNA) where: Base-Base interactions energy: -44.082 where: short stacking energy: -34.570 Base-Backbone interact. energy: -0.301 local terms energy: -46.462631 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -1.041 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -83.900029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.900029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.900029 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -23.007 Base-Backbone interact. energy: -0.741 local terms energy: -46.329475 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -2.777 tors. eta vs tors. theta energy: 1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -224.793673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.793673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.793673 (E_RNA) where: Base-Base interactions energy: -153.201 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.777 local terms energy: -70.815906 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -208.372069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.372069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372069 (E_RNA) where: Base-Base interactions energy: -135.335 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.013 local terms energy: -73.024723 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -208.862909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.862909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.862909 (E_RNA) where: Base-Base interactions energy: -129.759 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.104 local terms energy: -79.000445 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -153.910887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.910887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.910887 (E_RNA) where: Base-Base interactions energy: -88.076 where: short stacking energy: -49.813 Base-Backbone interact. energy: -0.222 local terms energy: -65.612660 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -7.187 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -151.876612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.876612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.876612 (E_RNA) where: Base-Base interactions energy: -93.754 where: short stacking energy: -43.295 Base-Backbone interact. energy: -0.979 local terms energy: -57.144054 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -182.503342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.503342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.503342 (E_RNA) where: Base-Base interactions energy: -119.360 where: short stacking energy: -40.564 Base-Backbone interact. energy: -0.221 local terms energy: -62.922098 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -6.870 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -145.623903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.623903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.623903 (E_RNA) where: Base-Base interactions energy: -87.824 where: short stacking energy: -47.683 Base-Backbone interact. energy: 0.125 local terms energy: -57.924259 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -88.618683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.618683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.618683 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.088 local terms energy: -55.867309 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -4.399 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -80.694982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.694982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.694982 (E_RNA) where: Base-Base interactions energy: -34.334 where: short stacking energy: -23.849 Base-Backbone interact. energy: 0.404 local terms energy: -46.764528 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -73.789102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.789102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.789102 (E_RNA) where: Base-Base interactions energy: -29.366 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.211 local terms energy: -44.211803 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -8.159 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -220.496752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.496752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.496752 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -57.953 Base-Backbone interact. energy: 0.326 local terms energy: -73.234725 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -212.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.461200 (E_RNA) where: Base-Base interactions energy: -145.388 where: short stacking energy: -62.305 Base-Backbone interact. energy: -0.262 local terms energy: -66.810828 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -18.741 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -214.452809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.452809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.452809 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.175 local terms energy: -70.591205 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -150.142919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.142919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.142919 (E_RNA) where: Base-Base interactions energy: -93.053 where: short stacking energy: -58.952 Base-Backbone interact. energy: -0.594 local terms energy: -56.495778 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -162.718576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.718576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.718576 (E_RNA) where: Base-Base interactions energy: -96.075 where: short stacking energy: -42.762 Base-Backbone interact. energy: -0.347 local terms energy: -66.297312 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -191.784325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.784325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.784325 (E_RNA) where: Base-Base interactions energy: -128.242 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.285 local terms energy: -63.257862 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -11.716 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -143.006940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.006940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.006940 (E_RNA) where: Base-Base interactions energy: -86.713 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.283 local terms energy: -56.010437 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -97.814682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.814682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.814682 (E_RNA) where: Base-Base interactions energy: -47.315 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.120 local terms energy: -50.379876 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -92.092515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.092515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.092515 (E_RNA) where: Base-Base interactions energy: -41.446 where: short stacking energy: -15.991 Base-Backbone interact. energy: -0.363 local terms energy: -50.284171 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -87.027637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.027637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.027637 (E_RNA) where: Base-Base interactions energy: -34.677 where: short stacking energy: -25.065 Base-Backbone interact. energy: -0.171 local terms energy: -52.179701 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -7.626 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -214.579363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.579363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.579363 (E_RNA) where: Base-Base interactions energy: -140.974 where: short stacking energy: -64.299 Base-Backbone interact. energy: 0.449 local terms energy: -74.054386 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -210.484264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.484264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.484264 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -67.136 Base-Backbone interact. energy: -0.014 local terms energy: -76.824620 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -16.874 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -213.175214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.175214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175214 (E_RNA) where: Base-Base interactions energy: -141.498 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.119 local terms energy: -71.558838 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -9.804 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -185.704820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.704820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.704820 (E_RNA) where: Base-Base interactions energy: -117.993 where: short stacking energy: -55.192 Base-Backbone interact. energy: -0.115 local terms energy: -67.596891 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -165.814962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.814962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.814962 (E_RNA) where: Base-Base interactions energy: -95.883 where: short stacking energy: -45.119 Base-Backbone interact. energy: -0.889 local terms energy: -69.042823 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -9.929 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -173.766577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.766577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.766577 (E_RNA) where: Base-Base interactions energy: -114.083 where: short stacking energy: -45.381 Base-Backbone interact. energy: -0.208 local terms energy: -59.475995 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -115.004227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.004227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.004227 (E_RNA) where: Base-Base interactions energy: -56.574 where: short stacking energy: -29.545 Base-Backbone interact. energy: -0.918 local terms energy: -57.512612 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -122.446657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.446657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.446657 (E_RNA) where: Base-Base interactions energy: -68.104 where: short stacking energy: -35.994 Base-Backbone interact. energy: -1.136 local terms energy: -53.206949 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -80.906800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.906800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.906800 (E_RNA) where: Base-Base interactions energy: -25.052 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.012 local terms energy: -55.843403 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -9.646 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -79.953802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.953802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.953802 (E_RNA) where: Base-Base interactions energy: -34.358 where: short stacking energy: -30.817 Base-Backbone interact. energy: -1.316 local terms energy: -44.279978 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: 1.116 tors. eta vs tors. theta energy: -3.700 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -205.686998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.686998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.686998 (E_RNA) where: Base-Base interactions energy: -135.557 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.007 local terms energy: -70.123139 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -215.266476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.266476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.266476 (E_RNA) where: Base-Base interactions energy: -138.473 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.756 local terms energy: -76.038016 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -212.548921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.548921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.548921 (E_RNA) where: Base-Base interactions energy: -141.463 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.341 local terms energy: -70.744982 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -13.202 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -199.020235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.020235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.020235 (E_RNA) where: Base-Base interactions energy: -126.501 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.325 local terms energy: -72.194407 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -150.939315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.939315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.939315 (E_RNA) where: Base-Base interactions energy: -88.608 where: short stacking energy: -54.834 Base-Backbone interact. energy: -0.108 local terms energy: -62.223372 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -9.906 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -134.941984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.941984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.941984 (E_RNA) where: Base-Base interactions energy: -82.281 where: short stacking energy: -45.280 Base-Backbone interact. energy: -0.099 local terms energy: -52.562002 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -170.846800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.846800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.846800 (E_RNA) where: Base-Base interactions energy: -114.104 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.269 local terms energy: -56.473095 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -127.269890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.269890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.269890 (E_RNA) where: Base-Base interactions energy: -72.145 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.868 local terms energy: -54.257369 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -79.895829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.895829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.895829 (E_RNA) where: Base-Base interactions energy: -28.160 where: short stacking energy: -28.160 Base-Backbone interact. energy: 0.360 local terms energy: -52.095693 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -77.720739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.720739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.720739 (E_RNA) where: Base-Base interactions energy: -29.449 where: short stacking energy: -25.343 Base-Backbone interact. energy: -0.632 local terms energy: -47.639953 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: 0.865 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -218.460608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.460608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.460608 (E_RNA) where: Base-Base interactions energy: -141.423 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.022 local terms energy: -77.016291 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -16.124 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -213.968021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.968021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.968021 (E_RNA) where: Base-Base interactions energy: -140.065 where: short stacking energy: -58.325 Base-Backbone interact. energy: -0.001 local terms energy: -73.902391 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -202.847179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.847179 (E_RNA) where: Base-Base interactions energy: -129.066 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.226 local terms energy: -73.554867 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -210.044617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.044617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.044617 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -63.687 Base-Backbone interact. energy: -0.416 local terms energy: -64.667426 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -151.074066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.074066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.074066 (E_RNA) where: Base-Base interactions energy: -86.679 where: short stacking energy: -51.048 Base-Backbone interact. energy: -0.091 local terms energy: -64.303645 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -108.985110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.985110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.985110 (E_RNA) where: Base-Base interactions energy: -59.408 where: short stacking energy: -29.304 Base-Backbone interact. energy: 1.423 local terms energy: -51.000242 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -4.362 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: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -140.039465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.039465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.039465 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -47.574 Base-Backbone interact. energy: -0.167 local terms energy: -54.387520 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -130.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511280 (E_RNA) where: Base-Base interactions energy: -77.583 where: short stacking energy: -35.468 Base-Backbone interact. energy: 0.198 local terms energy: -53.126463 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -85.089795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.089795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.089795 (E_RNA) where: Base-Base interactions energy: -35.521 where: short stacking energy: -35.521 Base-Backbone interact. energy: -0.130 local terms energy: -49.438828 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -71.252541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.252541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.252541 (E_RNA) where: Base-Base interactions energy: -25.428 where: short stacking energy: -24.329 Base-Backbone interact. energy: 0.589 local terms energy: -46.413281 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -217.548793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.548793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.548793 (E_RNA) where: Base-Base interactions energy: -143.158 where: short stacking energy: -62.138 Base-Backbone interact. energy: -0.008 local terms energy: -74.383025 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -217.248419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.248419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.248419 (E_RNA) where: Base-Base interactions energy: -144.706 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.007 local terms energy: -72.536226 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -202.211016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.211016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.211016 (E_RNA) where: Base-Base interactions energy: -130.087 where: short stacking energy: -60.838 Base-Backbone interact. energy: 1.017 local terms energy: -73.141273 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -176.256823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.256823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.256823 (E_RNA) where: Base-Base interactions energy: -107.656 where: short stacking energy: -54.311 Base-Backbone interact. energy: -1.338 local terms energy: -67.262111 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -200.276506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.276506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.276506 (E_RNA) where: Base-Base interactions energy: -128.822 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.001 local terms energy: -71.453721 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -15.195 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -144.063862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.063862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.063862 (E_RNA) where: Base-Base interactions energy: -97.377 where: short stacking energy: -38.077 Base-Backbone interact. energy: 4.993 local terms energy: -51.680332 where: bonds (distance) C4'-P energy: -8.370 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -94.403217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.403217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.403217 (E_RNA) where: Base-Base interactions energy: -42.900 where: short stacking energy: -26.401 Base-Backbone interact. energy: -0.195 local terms energy: -51.308280 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -147.259222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.259222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.259222 (E_RNA) where: Base-Base interactions energy: -93.543 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.125 local terms energy: -53.591123 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -0.745 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -89.680364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.680364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.680364 (E_RNA) where: Base-Base interactions energy: -38.451 where: short stacking energy: -25.092 Base-Backbone interact. energy: 1.703 local terms energy: -52.932684 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -85.683421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.683421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.683421 (E_RNA) where: Base-Base interactions energy: -34.005 where: short stacking energy: -30.877 Base-Backbone interact. energy: -0.020 local terms energy: -51.659268 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -5.062 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -227.055691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.055691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.055691 (E_RNA) where: Base-Base interactions energy: -156.472 where: short stacking energy: -70.889 Base-Backbone interact. energy: -0.010 local terms energy: -70.574134 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -227.860329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.860329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.860329 (E_RNA) where: Base-Base interactions energy: -147.472 where: short stacking energy: -67.171 Base-Backbone interact. energy: -0.001 local terms energy: -80.387605 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -17.244 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -170.855403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.855403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.855403 (E_RNA) where: Base-Base interactions energy: -102.037 where: short stacking energy: -50.862 Base-Backbone interact. energy: -0.102 local terms energy: -68.716622 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -186.362633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.362633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.362633 (E_RNA) where: Base-Base interactions energy: -122.676 where: short stacking energy: -45.520 Base-Backbone interact. energy: -0.269 local terms energy: -63.417797 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -10.113 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -206.757703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.757703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.757703 (E_RNA) where: Base-Base interactions energy: -134.179 where: short stacking energy: -50.983 Base-Backbone interact. energy: -0.080 local terms energy: -72.498071 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -145.309614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.309614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.309614 (E_RNA) where: Base-Base interactions energy: -84.267 where: short stacking energy: -40.833 Base-Backbone interact. energy: -0.257 local terms energy: -60.786281 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -6.209 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -94.702088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.702088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.702088 (E_RNA) where: Base-Base interactions energy: -44.176 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.160 local terms energy: -50.366155 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -9.743 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -93.694075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.694075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.694075 (E_RNA) where: Base-Base interactions energy: -49.801 where: short stacking energy: -34.200 Base-Backbone interact. energy: -0.429 local terms energy: -43.465015 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -75.738989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.738989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.738989 (E_RNA) where: Base-Base interactions energy: -27.449 where: short stacking energy: -23.204 Base-Backbone interact. energy: -0.024 local terms energy: -48.265357 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -82.407464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.407464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.407464 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -27.132 Base-Backbone interact. energy: 1.948 local terms energy: -44.374319 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -10.219 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -223.059345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.059345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.059345 (E_RNA) where: Base-Base interactions energy: -151.056 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.126 local terms energy: -71.877184 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -16.323 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -180.947686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.947686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.947686 (E_RNA) where: Base-Base interactions energy: -108.279 where: short stacking energy: -62.673 Base-Backbone interact. energy: 0.887 local terms energy: -73.555880 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -218.179417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.179417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.179417 (E_RNA) where: Base-Base interactions energy: -139.096 where: short stacking energy: -67.617 Base-Backbone interact. energy: 0.785 local terms energy: -79.868350 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -20.099 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -203.440605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.440605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.440605 (E_RNA) where: Base-Base interactions energy: -138.966 where: short stacking energy: -56.725 Base-Backbone interact. energy: 0.271 local terms energy: -64.745459 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -12.352 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -176.845448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.845448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.845448 (E_RNA) where: Base-Base interactions energy: -113.630 where: short stacking energy: -52.396 Base-Backbone interact. energy: -0.787 local terms energy: -62.428740 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -144.177949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.177949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.177949 (E_RNA) where: Base-Base interactions energy: -83.269 where: short stacking energy: -45.149 Base-Backbone interact. energy: -0.225 local terms energy: -60.684049 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -7.852 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: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -106.630744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.630744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.630744 (E_RNA) where: Base-Base interactions energy: -57.316 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.476 local terms energy: -48.837971 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -97.005133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.005133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.005133 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -39.395 Base-Backbone interact. energy: -0.043 local terms energy: -52.196870 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -8.490 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -96.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.106138 (E_RNA) where: Base-Base interactions energy: -46.856 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.591 local terms energy: -48.659360 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -3.920 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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -79.835371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.835371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.835371 (E_RNA) where: Base-Base interactions energy: -27.372 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.464 local terms energy: -51.999692 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -222.679254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.679254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.679254 (E_RNA) where: Base-Base interactions energy: -149.863 where: short stacking energy: -64.430 Base-Backbone interact. energy: -0.088 local terms energy: -72.727979 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -181.015088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.015088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.015088 (E_RNA) where: Base-Base interactions energy: -118.602 where: short stacking energy: -55.484 Base-Backbone interact. energy: -0.213 local terms energy: -62.199586 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -214.039040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.039040 (E_RNA) where: Base-Base interactions energy: -147.054 where: short stacking energy: -69.038 Base-Backbone interact. energy: -0.463 local terms energy: -66.521100 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -16.574 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -210.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.589233 (E_RNA) where: Base-Base interactions energy: -138.080 where: short stacking energy: -59.316 Base-Backbone interact. energy: 0.358 local terms energy: -72.866845 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -172.877311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.877311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.877311 (E_RNA) where: Base-Base interactions energy: -108.663 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.360 local terms energy: -63.854378 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -10.360 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -149.747035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.747035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.747035 (E_RNA) where: Base-Base interactions energy: -86.610 where: short stacking energy: -45.978 Base-Backbone interact. energy: -0.057 local terms energy: -63.079585 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -94.627209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.627209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.627209 (E_RNA) where: Base-Base interactions energy: -41.508 where: short stacking energy: -41.508 Base-Backbone interact. energy: -0.057 local terms energy: -53.061622 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -93.257277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.257277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.257277 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.081 local terms energy: -54.195897 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -4.258 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: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -79.450533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.450533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.450533 (E_RNA) where: Base-Base interactions energy: -32.093 where: short stacking energy: -23.224 Base-Backbone interact. energy: -0.554 local terms energy: -46.803067 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: 2.451 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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -93.666186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.666186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.666186 (E_RNA) where: Base-Base interactions energy: -46.685 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.444 local terms energy: -46.537533 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: 0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -222.450219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.450219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.450219 (E_RNA) where: Base-Base interactions energy: -145.183 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.020 local terms energy: -77.246961 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -220.401303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.401303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.401303 (E_RNA) where: Base-Base interactions energy: -145.727 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.383 local terms energy: -74.291571 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -176.657901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.657901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.657901 (E_RNA) where: Base-Base interactions energy: -113.935 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.322 local terms energy: -62.401069 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.444 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -212.208721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.208721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.208721 (E_RNA) where: Base-Base interactions energy: -143.712 where: short stacking energy: -60.875 Base-Backbone interact. energy: -0.118 local terms energy: -68.379288 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -183.433798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.433798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.433798 (E_RNA) where: Base-Base interactions energy: -114.226 where: short stacking energy: -46.643 Base-Backbone interact. energy: 4.015 local terms energy: -73.223183 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -138.867139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.867139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.867139 (E_RNA) where: Base-Base interactions energy: -80.609 where: short stacking energy: -39.192 Base-Backbone interact. energy: 0.175 local terms energy: -58.433248 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -100.333760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.333760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.333760 (E_RNA) where: Base-Base interactions energy: -44.997 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.078 local terms energy: -55.259259 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -10.900 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -87.981510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.981510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.981510 (E_RNA) where: Base-Base interactions energy: -31.362 where: short stacking energy: -28.972 Base-Backbone interact. energy: -0.821 local terms energy: -55.798764 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -9.583 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -92.983288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.983288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.983288 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.085 local terms energy: -59.687351 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -80.398925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.398925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.398925 (E_RNA) where: Base-Base interactions energy: -36.239 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.321 local terms energy: -43.839209 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -1.804 tors. eta vs tors. theta energy: -6.715 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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -226.317966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.317966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.317966 (E_RNA) where: Base-Base interactions energy: -155.018 where: short stacking energy: -73.766 Base-Backbone interact. energy: -0.094 local terms energy: -71.205316 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -20.013 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -219.497059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.497059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.497059 (E_RNA) where: Base-Base interactions energy: -141.140 where: short stacking energy: -64.248 Base-Backbone interact. energy: 0.609 local terms energy: -78.966385 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -210.672768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.672768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.672768 (E_RNA) where: Base-Base interactions energy: -147.849 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.034 local terms energy: -62.790234 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -168.830379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.830379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.830379 (E_RNA) where: Base-Base interactions energy: -103.296 where: short stacking energy: -47.080 Base-Backbone interact. energy: -0.256 local terms energy: -65.277838 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -149.507540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.507540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.507540 (E_RNA) where: Base-Base interactions energy: -91.962 where: short stacking energy: -52.449 Base-Backbone interact. energy: -0.039 local terms energy: -57.506140 where: bonds (distance) C4'-P energy: -7.926 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -157.279657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.279657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.279657 (E_RNA) where: Base-Base interactions energy: -98.067 where: short stacking energy: -32.742 Base-Backbone interact. energy: -0.668 local terms energy: -58.544978 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -95.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.811240 (E_RNA) where: Base-Base interactions energy: -49.580 where: short stacking energy: -30.860 Base-Backbone interact. energy: 0.385 local terms energy: -46.615537 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -83.571924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.571924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.571924 (E_RNA) where: Base-Base interactions energy: -31.251 where: short stacking energy: -31.251 Base-Backbone interact. energy: -0.050 local terms energy: -52.270998 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -82.519399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.519399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.519399 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -32.166 Base-Backbone interact. energy: -0.325 local terms energy: -42.551805 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -100.087228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.087228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.087228 (E_RNA) where: Base-Base interactions energy: -53.444 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.586 local terms energy: -46.057062 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -10.147 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -237.082582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.082582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.082582 (E_RNA) where: Base-Base interactions energy: -158.061 where: short stacking energy: -76.710 Base-Backbone interact. energy: -0.327 local terms energy: -78.694075 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -19.606 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -214.429516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.429516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.429516 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.001 local terms energy: -63.720485 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -14.348 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -207.649145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.649145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.649145 (E_RNA) where: Base-Base interactions energy: -140.551 where: short stacking energy: -62.328 Base-Backbone interact. energy: -0.003 local terms energy: -67.095855 where: bonds (distance) C4'-P energy: -7.383 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -155.303127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.303127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.303127 (E_RNA) where: Base-Base interactions energy: -87.499 where: short stacking energy: -51.499 Base-Backbone interact. energy: 0.205 local terms energy: -68.008597 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -12.711 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -145.859720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.859720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.859720 (E_RNA) where: Base-Base interactions energy: -83.319 where: short stacking energy: -50.429 Base-Backbone interact. energy: -0.099 local terms energy: -62.442272 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -137.786735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.786735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.786735 (E_RNA) where: Base-Base interactions energy: -74.480 where: short stacking energy: -39.484 Base-Backbone interact. energy: -0.563 local terms energy: -62.744054 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -94.681893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.681893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.681893 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -32.258 Base-Backbone interact. energy: -0.143 local terms energy: -53.424820 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -106.362981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.362981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.362981 (E_RNA) where: Base-Base interactions energy: -51.056 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.182 local terms energy: -55.125240 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -4.710 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: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -89.183584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.183584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.183584 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -32.690 Base-Backbone interact. energy: -0.098 local terms energy: -50.666666 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -9.196 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -10.187 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -85.018309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.018309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.018309 (E_RNA) where: Base-Base interactions energy: -32.594 where: short stacking energy: -27.503 Base-Backbone interact. energy: -0.144 local terms energy: -52.279802 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -218.615398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.615398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.615398 (E_RNA) where: Base-Base interactions energy: -147.510 where: short stacking energy: -69.502 Base-Backbone interact. energy: -0.004 local terms energy: -71.101556 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -214.714376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.714376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.714376 (E_RNA) where: Base-Base interactions energy: -136.272 where: short stacking energy: -60.801 Base-Backbone interact. energy: -0.732 local terms energy: -77.711103 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -18.462 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -213.078822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.078822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.078822 (E_RNA) where: Base-Base interactions energy: -142.724 where: short stacking energy: -63.276 Base-Backbone interact. energy: -0.419 local terms energy: -69.936319 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -17.918 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: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -169.074469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.074469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.074469 (E_RNA) where: Base-Base interactions energy: -100.944 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.109 local terms energy: -68.021300 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -133.973671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.973671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.973671 (E_RNA) where: Base-Base interactions energy: -79.115 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.326 local terms energy: -54.531986 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -146.345141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.345141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.345141 (E_RNA) where: Base-Base interactions energy: -87.584 where: short stacking energy: -50.968 Base-Backbone interact. energy: -0.382 local terms energy: -58.379476 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -130.925112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.925112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.925112 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -35.306 Base-Backbone interact. energy: -0.881 local terms energy: -64.054932 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -5.842 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: 206 Temperature: 1.250000 Total energy: -87.584403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.584403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.584403 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -31.334 Base-Backbone interact. energy: 0.489 local terms energy: -50.430256 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -2.370 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -88.838767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.838767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.838767 (E_RNA) where: Base-Base interactions energy: -25.987 where: short stacking energy: -25.987 Base-Backbone interact. energy: -0.182 local terms energy: -62.669819 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -9.303 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: 206 Temperature: 1.350000 Total energy: -75.173098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.173098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.173098 (E_RNA) where: Base-Base interactions energy: -26.078 where: short stacking energy: -23.882 Base-Backbone interact. energy: -0.192 local terms energy: -48.902533 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -6.460 flat angles P-C4'-P energy: -9.812 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -218.609906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.609906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.609906 (E_RNA) where: Base-Base interactions energy: -151.691 where: short stacking energy: -68.174 Base-Backbone interact. energy: 0.686 local terms energy: -67.604935 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -210.009177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.009177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.009177 (E_RNA) where: Base-Base interactions energy: -135.089 where: short stacking energy: -64.246 Base-Backbone interact. energy: -0.270 local terms energy: -74.650172 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -216.105875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.105875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.105875 (E_RNA) where: Base-Base interactions energy: -144.230 where: short stacking energy: -66.055 Base-Backbone interact. energy: -1.720 local terms energy: -70.155444 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -142.897209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.897209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.897209 (E_RNA) where: Base-Base interactions energy: -76.433 where: short stacking energy: -40.760 Base-Backbone interact. energy: -0.117 local terms energy: -66.347145 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -10.038 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -158.200303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.200303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.200303 (E_RNA) where: Base-Base interactions energy: -98.206 where: short stacking energy: -51.477 Base-Backbone interact. energy: 1.458 local terms energy: -61.452767 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -11.166 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: 207 Temperature: 1.150000 Total energy: -139.289438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.289438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.289438 (E_RNA) where: Base-Base interactions energy: -79.168 where: short stacking energy: -55.613 Base-Backbone interact. energy: -0.468 local terms energy: -59.653791 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -146.004409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.004409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.004409 (E_RNA) where: Base-Base interactions energy: -91.619 where: short stacking energy: -42.014 Base-Backbone interact. energy: 0.276 local terms energy: -54.661855 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -85.148584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.148584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.148584 (E_RNA) where: Base-Base interactions energy: -30.850 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.029 local terms energy: -54.269159 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -87.895391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.895391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.895391 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -41.410 Base-Backbone interact. energy: -0.135 local terms energy: -44.438394 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -2.036 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -81.578707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.578707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.578707 (E_RNA) where: Base-Base interactions energy: -30.421 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.062 local terms energy: -51.095453 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -219.263681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.263681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.263681 (E_RNA) where: Base-Base interactions energy: -144.283 where: short stacking energy: -68.261 Base-Backbone interact. energy: 0.589 local terms energy: -75.570143 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -18.602 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -219.377770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.377770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.377770 (E_RNA) where: Base-Base interactions energy: -145.768 where: short stacking energy: -62.541 Base-Backbone interact. energy: -0.035 local terms energy: -73.574497 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -209.289798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.289798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.289798 (E_RNA) where: Base-Base interactions energy: -139.669 where: short stacking energy: -62.459 Base-Backbone interact. energy: 0.109 local terms energy: -69.730104 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -147.545458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.545458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.545458 (E_RNA) where: Base-Base interactions energy: -92.317 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.128 local terms energy: -55.100108 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -4.557 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: 208 Temperature: 1.100000 Total energy: -144.849510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.849510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.849510 (E_RNA) where: Base-Base interactions energy: -82.225 where: short stacking energy: -44.776 Base-Backbone interact. energy: -0.043 local terms energy: -62.581219 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -153.288081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.288081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.288081 (E_RNA) where: Base-Base interactions energy: -90.496 where: short stacking energy: -49.536 Base-Backbone interact. energy: -0.148 local terms energy: -62.643598 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -132.376706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.376706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.376706 (E_RNA) where: Base-Base interactions energy: -81.047 where: short stacking energy: -47.096 Base-Backbone interact. energy: -0.147 local terms energy: -51.183219 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -7.912 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -8.244 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -96.596588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.596588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.596588 (E_RNA) where: Base-Base interactions energy: -45.034 where: short stacking energy: -29.343 Base-Backbone interact. energy: -0.214 local terms energy: -51.348721 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -78.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.093704 (E_RNA) where: Base-Base interactions energy: -24.871 where: short stacking energy: -24.871 Base-Backbone interact. energy: -0.106 local terms energy: -53.116933 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -11.580 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -90.502567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.502567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.502567 (E_RNA) where: Base-Base interactions energy: -29.044 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.044 local terms energy: -61.415362 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -231.483239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.483239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.483239 (E_RNA) where: Base-Base interactions energy: -153.886 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.470 local terms energy: -77.127469 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -215.492747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.492747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.492747 (E_RNA) where: Base-Base interactions energy: -136.601 where: short stacking energy: -62.718 Base-Backbone interact. energy: -0.016 local terms energy: -78.876265 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -213.727567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.727567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.727567 (E_RNA) where: Base-Base interactions energy: -140.002 where: short stacking energy: -63.788 Base-Backbone interact. energy: -0.527 local terms energy: -73.198740 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -149.107095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.107095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.107095 (E_RNA) where: Base-Base interactions energy: -96.126 where: short stacking energy: -50.960 Base-Backbone interact. energy: -0.269 local terms energy: -52.712436 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -165.869291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.869291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.869291 (E_RNA) where: Base-Base interactions energy: -100.519 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.046 local terms energy: -65.304334 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -18.055 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -151.479932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.479932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.479932 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.007 local terms energy: -65.023473 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -135.721673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.721673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.721673 (E_RNA) where: Base-Base interactions energy: -84.797 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.063 local terms energy: -50.861693 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -80.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.957005 (E_RNA) where: Base-Base interactions energy: -41.407 where: short stacking energy: -41.407 Base-Backbone interact. energy: -0.117 local terms energy: -39.432330 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -6.900 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -86.654783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.654783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.654783 (E_RNA) where: Base-Base interactions energy: -35.790 where: short stacking energy: -35.407 Base-Backbone interact. energy: -0.196 local terms energy: -50.668913 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -3.656 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -68.907716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.907716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.907716 (E_RNA) where: Base-Base interactions energy: -22.103 where: short stacking energy: -21.250 Base-Backbone interact. energy: -0.115 local terms energy: -46.690290 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -228.618812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.618812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.618812 (E_RNA) where: Base-Base interactions energy: -153.441 where: short stacking energy: -69.955 Base-Backbone interact. energy: -0.003 local terms energy: -75.174159 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -19.427 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -201.977666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.977666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977666 (E_RNA) where: Base-Base interactions energy: -133.076 where: short stacking energy: -54.415 Base-Backbone interact. energy: -0.347 local terms energy: -68.553808 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -218.515484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.515484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.515484 (E_RNA) where: Base-Base interactions energy: -146.509 where: short stacking energy: -72.758 Base-Backbone interact. energy: 0.923 local terms energy: -72.929146 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -17.910 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -168.664915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.664915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.664915 (E_RNA) where: Base-Base interactions energy: -106.488 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.224 local terms energy: -61.953414 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -159.200866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.200866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.200866 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.152 local terms energy: -65.270380 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -146.295666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.295666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.295666 (E_RNA) where: Base-Base interactions energy: -81.821 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.184 local terms energy: -64.291227 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -10.633 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -89.613941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.613941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.613941 (E_RNA) where: Base-Base interactions energy: -40.851 where: short stacking energy: -36.260 Base-Backbone interact. energy: -0.062 local terms energy: -48.701900 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -1.242 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -88.438411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.438411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.438411 (E_RNA) where: Base-Base interactions energy: -33.240 where: short stacking energy: -29.967 Base-Backbone interact. energy: -0.191 local terms energy: -55.008025 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -5.112 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: 210 Temperature: 1.300000 Total energy: -80.103521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.103521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.103521 (E_RNA) where: Base-Base interactions energy: -32.109 where: short stacking energy: -32.109 Base-Backbone interact. energy: 0.639 local terms energy: -48.633084 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -84.434198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.434198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.434198 (E_RNA) where: Base-Base interactions energy: -34.997 where: short stacking energy: -21.045 Base-Backbone interact. energy: 0.259 local terms energy: -49.696396 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -8.594 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -225.443143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.443143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.443143 (E_RNA) where: Base-Base interactions energy: -147.942 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.002 local terms energy: -77.500001 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -211.259024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.259024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.259024 (E_RNA) where: Base-Base interactions energy: -140.458 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.435 local terms energy: -70.366488 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -202.405640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.405640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.405640 (E_RNA) where: Base-Base interactions energy: -128.602 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.031 local terms energy: -73.772664 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -11.009 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -168.864667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.864667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.864667 (E_RNA) where: Base-Base interactions energy: -106.831 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.136 local terms energy: -61.898138 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -9.471 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -179.236970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.236970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.236970 (E_RNA) where: Base-Base interactions energy: -112.628 where: short stacking energy: -60.451 Base-Backbone interact. energy: -1.142 local terms energy: -65.467292 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -14.510 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -95.274419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.274419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.274419 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -24.319 Base-Backbone interact. energy: -0.112 local terms energy: -56.348067 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -157.702476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.702476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.702476 (E_RNA) where: Base-Base interactions energy: -98.182 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.116 local terms energy: -59.404321 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -97.163290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.163290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.163290 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -24.459 Base-Backbone interact. energy: -0.304 local terms energy: -50.059968 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -9.438 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -86.308915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.308915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.308915 (E_RNA) where: Base-Base interactions energy: -37.215 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.522 local terms energy: -48.572651 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -93.865989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.865989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.865989 (E_RNA) where: Base-Base interactions energy: -42.536 where: short stacking energy: -28.155 Base-Backbone interact. energy: -0.290 local terms energy: -51.039938 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -216.841034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.841034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.841034 (E_RNA) where: Base-Base interactions energy: -142.350 where: short stacking energy: -70.064 Base-Backbone interact. energy: -0.000 local terms energy: -74.490656 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -215.924639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.924639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.924639 (E_RNA) where: Base-Base interactions energy: -141.343 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.001 local terms energy: -74.581325 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -209.258929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.258929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258929 (E_RNA) where: Base-Base interactions energy: -136.451 where: short stacking energy: -62.329 Base-Backbone interact. energy: -0.022 local terms energy: -72.786150 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -18.782 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -159.030066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.030066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.030066 (E_RNA) where: Base-Base interactions energy: -98.708 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.167 local terms energy: -60.154856 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -182.235212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.235212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.235212 (E_RNA) where: Base-Base interactions energy: -115.974 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.128 local terms energy: -66.133663 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -9.692 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -102.520204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.520204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.520204 (E_RNA) where: Base-Base interactions energy: -51.153 where: short stacking energy: -43.362 Base-Backbone interact. energy: -0.015 local terms energy: -51.352049 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -152.803447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.803447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.803447 (E_RNA) where: Base-Base interactions energy: -92.373 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.191 local terms energy: -60.239374 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -95.866298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.866298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.866298 (E_RNA) where: Base-Base interactions energy: -33.248 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.072 local terms energy: -62.546470 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -87.343753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.343753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.343753 (E_RNA) where: Base-Base interactions energy: -42.542 where: short stacking energy: -21.949 Base-Backbone interact. energy: -0.223 local terms energy: -44.579314 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -2.655 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -79.364755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.364755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.364755 (E_RNA) where: Base-Base interactions energy: -31.156 where: short stacking energy: -30.155 Base-Backbone interact. energy: -0.114 local terms energy: -48.094714 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -6.586 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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -225.406689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.406689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.406689 (E_RNA) where: Base-Base interactions energy: -145.741 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.074 local terms energy: -79.590966 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -209.566145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.566145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.566145 (E_RNA) where: Base-Base interactions energy: -140.217 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.399 local terms energy: -68.949888 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -16.480 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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -210.886860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.886860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.886860 (E_RNA) where: Base-Base interactions energy: -138.377 where: short stacking energy: -62.792 Base-Backbone interact. energy: -0.001 local terms energy: -72.509199 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -168.216949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.216949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.216949 (E_RNA) where: Base-Base interactions energy: -100.711 where: short stacking energy: -56.189 Base-Backbone interact. energy: -0.021 local terms energy: -67.485691 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -13.597 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -162.463064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.463064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.463064 (E_RNA) where: Base-Base interactions energy: -100.000 where: short stacking energy: -37.922 Base-Backbone interact. energy: -0.475 local terms energy: -61.987702 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.138 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: 213 Temperature: 1.150000 Total energy: -147.554188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.554188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.554188 (E_RNA) where: Base-Base interactions energy: -77.698 where: short stacking energy: -44.150 Base-Backbone interact. energy: -0.002 local terms energy: -69.854537 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -16.044 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -99.625559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.625559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625559 (E_RNA) where: Base-Base interactions energy: -44.842 where: short stacking energy: -42.705 Base-Backbone interact. energy: 0.748 local terms energy: -55.532110 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -86.459102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.459102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.459102 (E_RNA) where: Base-Base interactions energy: -38.213 where: short stacking energy: -29.261 Base-Backbone interact. energy: -0.054 local terms energy: -48.192635 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -86.898568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.898568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.898568 (E_RNA) where: Base-Base interactions energy: -38.413 where: short stacking energy: -32.233 Base-Backbone interact. energy: -0.057 local terms energy: -48.428004 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -5.028 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -83.038448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.038448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.038448 (E_RNA) where: Base-Base interactions energy: -30.899 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.074 local terms energy: -52.065869 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -222.159350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.159350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.159350 (E_RNA) where: Base-Base interactions energy: -144.697 where: short stacking energy: -68.173 Base-Backbone interact. energy: 0.307 local terms energy: -77.770011 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -215.238424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.238424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.238424 (E_RNA) where: Base-Base interactions energy: -143.774 where: short stacking energy: -65.242 Base-Backbone interact. energy: -0.007 local terms energy: -71.457645 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.097 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -207.947462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.947462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.947462 (E_RNA) where: Base-Base interactions energy: -138.600 where: short stacking energy: -61.691 Base-Backbone interact. energy: -0.012 local terms energy: -69.336295 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -178.446581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.446581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.446581 (E_RNA) where: Base-Base interactions energy: -113.360 where: short stacking energy: -58.014 Base-Backbone interact. energy: -0.229 local terms energy: -64.858262 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -157.788983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.788983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.788983 (E_RNA) where: Base-Base interactions energy: -93.608 where: short stacking energy: -52.767 Base-Backbone interact. energy: -0.028 local terms energy: -64.152699 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -155.273131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.273131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.273131 (E_RNA) where: Base-Base interactions energy: -96.504 where: short stacking energy: -38.280 Base-Backbone interact. energy: 0.020 local terms energy: -58.789251 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -92.087185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.087185 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.099 local terms energy: -58.735905 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -97.342856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.342856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.342856 (E_RNA) where: Base-Base interactions energy: -47.452 where: short stacking energy: -25.958 Base-Backbone interact. energy: -0.500 local terms energy: -49.390735 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -83.975469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.975469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.975469 (E_RNA) where: Base-Base interactions energy: -38.908 where: short stacking energy: -31.767 Base-Backbone interact. energy: -0.569 local terms energy: -44.498660 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -10.602 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -77.508359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.508359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.508359 (E_RNA) where: Base-Base interactions energy: -29.799 where: short stacking energy: -26.154 Base-Backbone interact. energy: -0.108 local terms energy: -47.601316 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -223.734785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.734785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.734785 (E_RNA) where: Base-Base interactions energy: -144.339 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.347 local terms energy: -79.049098 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -221.834752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.834752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.834752 (E_RNA) where: Base-Base interactions energy: -138.223 where: short stacking energy: -62.698 Base-Backbone interact. energy: -1.328 local terms energy: -82.282891 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.151 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -212.196124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.196124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.196124 (E_RNA) where: Base-Base interactions energy: -143.111 where: short stacking energy: -63.435 Base-Backbone interact. energy: -0.019 local terms energy: -69.066062 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -153.704936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.704936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.704936 (E_RNA) where: Base-Base interactions energy: -88.324 where: short stacking energy: -51.570 Base-Backbone interact. energy: 0.450 local terms energy: -65.831334 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -162.148469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.148469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.148469 (E_RNA) where: Base-Base interactions energy: -98.423 where: short stacking energy: -49.646 Base-Backbone interact. energy: -0.309 local terms energy: -63.416486 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -108.133727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.133727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.133727 (E_RNA) where: Base-Base interactions energy: -45.855 where: short stacking energy: -45.855 Base-Backbone interact. energy: -0.003 local terms energy: -62.275720 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -9.633 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -144.513460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.513460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.513460 (E_RNA) where: Base-Base interactions energy: -95.289 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.944 local terms energy: -48.280307 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -100.518386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.518386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.518386 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -37.822 Base-Backbone interact. energy: -0.210 local terms energy: -60.138063 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -86.415064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.415064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.415064 (E_RNA) where: Base-Base interactions energy: -43.792 where: short stacking energy: -25.795 Base-Backbone interact. energy: -0.104 local terms energy: -42.519660 where: bonds (distance) C4'-P energy: -9.300 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -89.125713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.125713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.125713 (E_RNA) where: Base-Base interactions energy: -36.421 where: short stacking energy: -28.366 Base-Backbone interact. energy: -0.070 local terms energy: -52.634620 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -222.781591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.781591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.781591 (E_RNA) where: Base-Base interactions energy: -146.006 where: short stacking energy: -65.879 Base-Backbone interact. energy: -0.001 local terms energy: -76.774510 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -19.500 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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -219.225203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.225203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.225203 (E_RNA) where: Base-Base interactions energy: -145.632 where: short stacking energy: -66.421 Base-Backbone interact. energy: -0.002 local terms energy: -73.591373 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -206.560817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.560817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.560817 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -52.199 Base-Backbone interact. energy: -2.471 local terms energy: -59.679500 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -151.693614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.693614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.693614 (E_RNA) where: Base-Base interactions energy: -86.171 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.019 local terms energy: -65.503505 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -12.728 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: 216 Temperature: 1.100000 Total energy: -150.452541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.452541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.452541 (E_RNA) where: Base-Base interactions energy: -96.694 where: short stacking energy: -47.024 Base-Backbone interact. energy: -0.039 local terms energy: -53.719452 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -94.025792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.025792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.025792 (E_RNA) where: Base-Base interactions energy: -36.370 where: short stacking energy: -30.922 Base-Backbone interact. energy: 0.445 local terms energy: -58.100918 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -12.263 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -141.280270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.280270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.280270 (E_RNA) where: Base-Base interactions energy: -83.900 where: short stacking energy: -32.890 Base-Backbone interact. energy: -0.253 local terms energy: -57.127651 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -90.549506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.549506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.549506 (E_RNA) where: Base-Base interactions energy: -46.701 where: short stacking energy: -25.303 Base-Backbone interact. energy: -0.017 local terms energy: -43.832224 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -83.426423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.426423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.426423 (E_RNA) where: Base-Base interactions energy: -28.876 where: short stacking energy: -28.876 Base-Backbone interact. energy: -0.122 local terms energy: -54.428923 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -78.258980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.258980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.258980 (E_RNA) where: Base-Base interactions energy: -30.629 where: short stacking energy: -22.958 Base-Backbone interact. energy: -0.528 local terms energy: -47.102132 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -221.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.760210 (E_RNA) where: Base-Base interactions energy: -149.651 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.652 local terms energy: -71.457528 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -214.485176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.485176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.485176 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -67.539 Base-Backbone interact. energy: 0.780 local terms energy: -71.780645 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -215.057658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.057658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.057658 (E_RNA) where: Base-Base interactions energy: -141.435 where: short stacking energy: -65.382 Base-Backbone interact. energy: -0.113 local terms energy: -73.509640 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -17.979 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -173.641281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.641281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.641281 (E_RNA) where: Base-Base interactions energy: -113.715 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.227 local terms energy: -59.699039 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -149.291541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.291541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.291541 (E_RNA) where: Base-Base interactions energy: -81.867 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.010 local terms energy: -67.414779 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -160.377823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.377823 (E_RNA) where: Base-Base interactions energy: -99.352 where: short stacking energy: -64.076 Base-Backbone interact. energy: 0.374 local terms energy: -61.399716 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -10.252 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -97.015154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.015154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.015154 (E_RNA) where: Base-Base interactions energy: -48.156 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.435 local terms energy: -48.424912 where: bonds (distance) C4'-P energy: -5.770 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -91.503197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.503197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.503197 (E_RNA) where: Base-Base interactions energy: -37.473 where: short stacking energy: -36.396 Base-Backbone interact. energy: -0.124 local terms energy: -53.906769 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -8.420 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -134.919740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.919740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.919740 (E_RNA) where: Base-Base interactions energy: -74.175 where: short stacking energy: -41.150 Base-Backbone interact. energy: -1.409 local terms energy: -59.335426 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -3.920 tors. eta vs tors. theta energy: -10.009 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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -79.282378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.282378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.282378 (E_RNA) where: Base-Base interactions energy: -29.006 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.013 local terms energy: -50.262931 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -6.170 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -222.013822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.013822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.013822 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -66.606 Base-Backbone interact. energy: 0.954 local terms energy: -80.019230 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -13.595 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -220.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.713037 (E_RNA) where: Base-Base interactions energy: -150.366 where: short stacking energy: -71.172 Base-Backbone interact. energy: -0.516 local terms energy: -69.830256 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -200.400447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.400447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.400447 (E_RNA) where: Base-Base interactions energy: -126.873 where: short stacking energy: -61.289 Base-Backbone interact. energy: -0.329 local terms energy: -73.198134 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -204.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.649262 (E_RNA) where: Base-Base interactions energy: -140.242 where: short stacking energy: -52.281 Base-Backbone interact. energy: -0.082 local terms energy: -64.324759 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -4.139 tors. eta vs tors. theta energy: -13.823 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: 218 Temperature: 1.100000 Total energy: -155.742918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.742918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.742918 (E_RNA) where: Base-Base interactions energy: -96.430 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.097 local terms energy: -59.215781 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -16.540 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -125.435065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.435065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.435065 (E_RNA) where: Base-Base interactions energy: -69.501 where: short stacking energy: -36.498 Base-Backbone interact. energy: -0.313 local terms energy: -55.621704 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -2.401 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -95.520301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.520301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.520301 (E_RNA) where: Base-Base interactions energy: -41.892 where: short stacking energy: -37.649 Base-Backbone interact. energy: -0.198 local terms energy: -53.430514 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -8.216 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -107.060800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.060800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.060800 (E_RNA) where: Base-Base interactions energy: -53.826 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.116 local terms energy: -53.118118 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -104.805329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.805329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.805329 (E_RNA) where: Base-Base interactions energy: -46.399 where: short stacking energy: -43.643 Base-Backbone interact. energy: -0.049 local terms energy: -58.356775 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -5.954 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -118.285812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.285812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.285812 (E_RNA) where: Base-Base interactions energy: -70.890 where: short stacking energy: -30.191 Base-Backbone interact. energy: -0.029 local terms energy: -47.367144 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -8.863 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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -217.956125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.956125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.956125 (E_RNA) where: Base-Base interactions energy: -138.767 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.001 local terms energy: -79.187984 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -17.901 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -215.314664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.314664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.314664 (E_RNA) where: Base-Base interactions energy: -142.643 where: short stacking energy: -66.148 Base-Backbone interact. energy: -0.092 local terms energy: -72.579298 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -193.712619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.712619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.712619 (E_RNA) where: Base-Base interactions energy: -130.606 where: short stacking energy: -65.944 Base-Backbone interact. energy: 2.042 local terms energy: -65.148559 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -214.331941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.331941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.331941 (E_RNA) where: Base-Base interactions energy: -145.875 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.238 local terms energy: -68.219672 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -14.669 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -167.941315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.941315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.941315 (E_RNA) where: Base-Base interactions energy: -94.530 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.809 local terms energy: -72.601692 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -144.179558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.179558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.179558 (E_RNA) where: Base-Base interactions energy: -80.784 where: short stacking energy: -43.273 Base-Backbone interact. energy: -0.007 local terms energy: -63.388445 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -91.047012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.047012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.047012 (E_RNA) where: Base-Base interactions energy: -30.534 where: short stacking energy: -30.033 Base-Backbone interact. energy: 0.109 local terms energy: -60.622670 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -3.988 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: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -133.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.903135 (E_RNA) where: Base-Base interactions energy: -75.118 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.300 local terms energy: -58.484942 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -85.085377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.085377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.085377 (E_RNA) where: Base-Base interactions energy: -34.539 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.774 local terms energy: -49.772137 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -100.740940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.740940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.740940 (E_RNA) where: Base-Base interactions energy: -49.958 where: short stacking energy: -35.112 Base-Backbone interact. energy: -0.265 local terms energy: -50.518114 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -220.395184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.395184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.395184 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -67.888 Base-Backbone interact. energy: -0.000 local terms energy: -75.239812 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -19.168 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -210.479022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.479022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.479022 (E_RNA) where: Base-Base interactions energy: -142.381 where: short stacking energy: -59.786 Base-Backbone interact. energy: -0.007 local terms energy: -68.091315 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -216.928874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.928874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.928874 (E_RNA) where: Base-Base interactions energy: -145.675 where: short stacking energy: -65.681 Base-Backbone interact. energy: -0.079 local terms energy: -71.175103 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -10.791 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: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -188.808943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.808943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.808943 (E_RNA) where: Base-Base interactions energy: -123.208 where: short stacking energy: -58.674 Base-Backbone interact. energy: -0.645 local terms energy: -64.955708 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -163.100470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.100470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.100470 (E_RNA) where: Base-Base interactions energy: -91.051 where: short stacking energy: -49.783 Base-Backbone interact. energy: -0.170 local terms energy: -71.880042 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -131.819940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.819940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.819940 (E_RNA) where: Base-Base interactions energy: -75.145 where: short stacking energy: -45.081 Base-Backbone interact. energy: -1.599 local terms energy: -55.076132 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -140.005093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.005093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.005093 (E_RNA) where: Base-Base interactions energy: -74.072 where: short stacking energy: -53.019 Base-Backbone interact. energy: -0.198 local terms energy: -65.735952 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -11.240 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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -83.916942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.916942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.916942 (E_RNA) where: Base-Base interactions energy: -36.442 where: short stacking energy: -27.145 Base-Backbone interact. energy: -0.937 local terms energy: -46.537804 where: bonds (distance) C4'-P energy: -8.311 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -95.484403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.484403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.484403 (E_RNA) where: Base-Base interactions energy: -49.200 where: short stacking energy: -37.199 Base-Backbone interact. energy: -0.085 local terms energy: -46.199671 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -9.384 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -8.641 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -77.688499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.688499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.688499 (E_RNA) where: Base-Base interactions energy: -36.120 where: short stacking energy: -28.312 Base-Backbone interact. energy: -1.386 local terms energy: -40.182048 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -2.879 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -216.349135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.349135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.349135 (E_RNA) where: Base-Base interactions energy: -141.525 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.541 local terms energy: -74.283223 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.322 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -214.756829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.756829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.756829 (E_RNA) where: Base-Base interactions energy: -145.527 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.215 local terms energy: -69.015207 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -8.958 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: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -212.406900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.406900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.406900 (E_RNA) where: Base-Base interactions energy: -134.805 where: short stacking energy: -63.828 Base-Backbone interact. energy: -0.288 local terms energy: -77.313941 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -169.345737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.345737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.345737 (E_RNA) where: Base-Base interactions energy: -116.563 where: short stacking energy: -49.786 Base-Backbone interact. energy: -0.079 local terms energy: -52.702779 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -8.732 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: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -155.704693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.704693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.704693 (E_RNA) where: Base-Base interactions energy: -95.896 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.430 local terms energy: -59.378306 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -10.462 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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -170.622563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.622563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.622563 (E_RNA) where: Base-Base interactions energy: -104.428 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.097 local terms energy: -66.097508 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -15.542 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -118.511127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.511127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.511127 (E_RNA) where: Base-Base interactions energy: -66.104 where: short stacking energy: -24.410 Base-Backbone interact. energy: -0.276 local terms energy: -52.130965 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -81.117312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.117312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.117312 (E_RNA) where: Base-Base interactions energy: -29.096 where: short stacking energy: -25.301 Base-Backbone interact. energy: -0.414 local terms energy: -51.606895 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -86.067222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.067222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.067222 (E_RNA) where: Base-Base interactions energy: -29.593 where: short stacking energy: -21.744 Base-Backbone interact. energy: -0.220 local terms energy: -56.254113 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -82.571777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.571777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.571777 (E_RNA) where: Base-Base interactions energy: -24.011 where: short stacking energy: -24.011 Base-Backbone interact. energy: -0.098 local terms energy: -58.462268 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -6.727 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -213.467754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.467754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.467754 (E_RNA) where: Base-Base interactions energy: -145.815 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.467 local terms energy: -67.186125 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -218.790607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.790607 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.099 local terms energy: -71.745807 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -16.528 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -175.281507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.281507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.281507 (E_RNA) where: Base-Base interactions energy: -114.646 where: short stacking energy: -59.025 Base-Backbone interact. energy: -0.292 local terms energy: -60.344308 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -210.132270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.132270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.132270 (E_RNA) where: Base-Base interactions energy: -139.293 where: short stacking energy: -60.754 Base-Backbone interact. energy: 0.792 local terms energy: -71.631659 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -15.579 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -162.360999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.360999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.360999 (E_RNA) where: Base-Base interactions energy: -96.922 where: short stacking energy: -59.779 Base-Backbone interact. energy: -0.037 local terms energy: -65.402653 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -142.755411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.755411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.755411 (E_RNA) where: Base-Base interactions energy: -87.379 where: short stacking energy: -48.544 Base-Backbone interact. energy: -0.140 local terms energy: -55.236133 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -145.295036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.295036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.295036 (E_RNA) where: Base-Base interactions energy: -83.949 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.213 local terms energy: -61.133158 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -8.759 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -93.275988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275988 (E_RNA) where: Base-Base interactions energy: -37.024 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.123 local terms energy: -56.128610 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -7.383 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -79.320848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.320848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.320848 (E_RNA) where: Base-Base interactions energy: -25.960 where: short stacking energy: -27.258 Base-Backbone interact. energy: -0.570 local terms energy: -52.790465 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -10.627 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -80.423115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.423115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.423115 (E_RNA) where: Base-Base interactions energy: -39.596 where: short stacking energy: -22.566 Base-Backbone interact. energy: 2.586 local terms energy: -43.412307 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -209.021394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.021394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.021394 (E_RNA) where: Base-Base interactions energy: -145.639 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.075 local terms energy: -63.307553 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -215.725412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.725412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.725412 (E_RNA) where: Base-Base interactions energy: -142.607 where: short stacking energy: -61.358 Base-Backbone interact. energy: 0.016 local terms energy: -73.134619 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -15.024 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -171.445900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.445900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.445900 (E_RNA) where: Base-Base interactions energy: -105.788 where: short stacking energy: -54.879 Base-Backbone interact. energy: -0.458 local terms energy: -65.199770 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -206.998829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.998829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.998829 (E_RNA) where: Base-Base interactions energy: -132.652 where: short stacking energy: -60.395 Base-Backbone interact. energy: -0.080 local terms energy: -74.266708 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -16.332 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -146.253503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.253503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.253503 (E_RNA) where: Base-Base interactions energy: -90.623 where: short stacking energy: -50.080 Base-Backbone interact. energy: -0.629 local terms energy: -55.001154 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -146.370266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.370266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.370266 (E_RNA) where: Base-Base interactions energy: -82.947 where: short stacking energy: -57.550 Base-Backbone interact. energy: -0.194 local terms energy: -63.229399 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -13.029 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -147.276065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.276065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.276065 (E_RNA) where: Base-Base interactions energy: -91.595 where: short stacking energy: -50.532 Base-Backbone interact. energy: -0.015 local terms energy: -55.665371 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -7.105 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -90.379324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.379324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.379324 (E_RNA) where: Base-Base interactions energy: -29.426 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.190 local terms energy: -60.763355 where: bonds (distance) C4'-P energy: -9.126 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -9.304 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -91.266906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.266906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.266906 (E_RNA) where: Base-Base interactions energy: -36.970 where: short stacking energy: -29.955 Base-Backbone interact. energy: 1.332 local terms energy: -55.628729 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -73.484382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.484382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.484382 (E_RNA) where: Base-Base interactions energy: -26.146 where: short stacking energy: -17.032 Base-Backbone interact. energy: -0.170 local terms energy: -47.168487 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -209.828802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.828802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.828802 (E_RNA) where: Base-Base interactions energy: -146.632 where: short stacking energy: -60.922 Base-Backbone interact. energy: 0.296 local terms energy: -63.493664 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -13.504 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: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -214.476651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.476651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476651 (E_RNA) where: Base-Base interactions energy: -142.714 where: short stacking energy: -61.997 Base-Backbone interact. energy: -0.121 local terms energy: -71.641493 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -209.961961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.961961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.961961 (E_RNA) where: Base-Base interactions energy: -140.403 where: short stacking energy: -58.678 Base-Backbone interact. energy: 2.642 local terms energy: -72.200926 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -163.575759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.575759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.575759 (E_RNA) where: Base-Base interactions energy: -103.675 where: short stacking energy: -60.768 Base-Backbone interact. energy: -0.050 local terms energy: -59.851365 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -8.760 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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -158.892500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.892500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.892500 (E_RNA) where: Base-Base interactions energy: -98.520 where: short stacking energy: -45.900 Base-Backbone interact. energy: -0.889 local terms energy: -59.483518 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -13.765 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -150.732580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.732580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.732580 (E_RNA) where: Base-Base interactions energy: -98.782 where: short stacking energy: -45.863 Base-Backbone interact. energy: -0.711 local terms energy: -51.239418 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -150.026322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.026322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.026322 (E_RNA) where: Base-Base interactions energy: -91.233 where: short stacking energy: -42.534 Base-Backbone interact. energy: -0.633 local terms energy: -58.160417 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -12.029 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -89.809957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.809957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.809957 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -37.688 Base-Backbone interact. energy: -0.193 local terms energy: -48.636569 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -86.424412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.424412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.424412 (E_RNA) where: Base-Base interactions energy: -35.454 where: short stacking energy: -24.742 Base-Backbone interact. energy: 1.637 local terms energy: -52.607333 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -76.583139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.583139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.583139 (E_RNA) where: Base-Base interactions energy: -31.377 where: short stacking energy: -22.756 Base-Backbone interact. energy: -0.256 local terms energy: -44.950332 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -214.390656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.390656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.390656 (E_RNA) where: Base-Base interactions energy: -142.025 where: short stacking energy: -58.373 Base-Backbone interact. energy: -0.106 local terms energy: -72.259605 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -10.856 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -218.267016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.267016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.267016 (E_RNA) where: Base-Base interactions energy: -146.592 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.351 local terms energy: -71.324245 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.988 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -206.861925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.861925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.861925 (E_RNA) where: Base-Base interactions energy: -141.824 where: short stacking energy: -59.440 Base-Backbone interact. energy: -0.237 local terms energy: -64.801349 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -172.743466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.743466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.743466 (E_RNA) where: Base-Base interactions energy: -103.921 where: short stacking energy: -54.449 Base-Backbone interact. energy: 0.891 local terms energy: -69.714115 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -10.806 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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -157.797721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.797721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.797721 (E_RNA) where: Base-Base interactions energy: -93.864 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.836 local terms energy: -63.098098 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -154.291346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.291346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.291346 (E_RNA) where: Base-Base interactions energy: -98.109 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.107 local terms energy: -56.075405 where: bonds (distance) C4'-P energy: -8.312 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -143.551329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.551329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.551329 (E_RNA) where: Base-Base interactions energy: -84.961 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.034 local terms energy: -58.556075 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -4.605 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -80.097251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.097251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.097251 (E_RNA) where: Base-Base interactions energy: -31.120 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.157 local terms energy: -48.820201 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -87.306659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.306659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.306659 (E_RNA) where: Base-Base interactions energy: -29.832 where: short stacking energy: -29.832 Base-Backbone interact. energy: -0.108 local terms energy: -57.367094 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -75.297278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.297278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.297278 (E_RNA) where: Base-Base interactions energy: -28.932 where: short stacking energy: -28.882 Base-Backbone interact. energy: -0.064 local terms energy: -46.300852 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -5.786 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -215.452924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.452924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.452924 (E_RNA) where: Base-Base interactions energy: -146.749 where: short stacking energy: -62.168 Base-Backbone interact. energy: -1.299 local terms energy: -67.405047 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -223.540305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.540305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.540305 (E_RNA) where: Base-Base interactions energy: -144.907 where: short stacking energy: -72.558 Base-Backbone interact. energy: -0.286 local terms energy: -78.346962 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -19.512 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -201.292269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.292269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.292269 (E_RNA) where: Base-Base interactions energy: -138.763 where: short stacking energy: -51.528 Base-Backbone interact. energy: 0.066 local terms energy: -62.594859 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -10.698 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -195.145343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.145343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.145343 (E_RNA) where: Base-Base interactions energy: -134.226 where: short stacking energy: -56.974 Base-Backbone interact. energy: 0.771 local terms energy: -61.690144 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -171.398952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.398952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.398952 (E_RNA) where: Base-Base interactions energy: -108.975 where: short stacking energy: -44.979 Base-Backbone interact. energy: -0.910 local terms energy: -61.514059 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -8.023 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -133.002842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.002842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.002842 (E_RNA) where: Base-Base interactions energy: -72.126 where: short stacking energy: -39.183 Base-Backbone interact. energy: 0.582 local terms energy: -61.459356 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -163.696028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.696028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.696028 (E_RNA) where: Base-Base interactions energy: -92.028 where: short stacking energy: -48.408 Base-Backbone interact. energy: -0.072 local terms energy: -71.595868 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -85.767155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.767155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.767155 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -32.772 Base-Backbone interact. energy: -0.118 local terms energy: -51.127180 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -85.386117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.386117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.386117 (E_RNA) where: Base-Base interactions energy: -42.828 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.145 local terms energy: -42.413406 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -8.664 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -79.168434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.168434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.168434 (E_RNA) where: Base-Base interactions energy: -35.880 where: short stacking energy: -12.278 Base-Backbone interact. energy: -1.004 local terms energy: -42.283942 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: 2.737 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -213.489639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.489639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.489639 (E_RNA) where: Base-Base interactions energy: -140.989 where: short stacking energy: -60.268 Base-Backbone interact. energy: -0.660 local terms energy: -71.840991 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -13.843 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -213.160130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.160130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.160130 (E_RNA) where: Base-Base interactions energy: -144.332 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.075 local terms energy: -68.753679 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -221.593007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.593007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.593007 (E_RNA) where: Base-Base interactions energy: -145.920 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.040 local terms energy: -75.632496 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -18.236 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -190.165079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.165079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.165079 (E_RNA) where: Base-Base interactions energy: -125.717 where: short stacking energy: -50.016 Base-Backbone interact. energy: 0.414 local terms energy: -64.862166 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -13.101 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -150.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.171767 (E_RNA) where: Base-Base interactions energy: -96.525 where: short stacking energy: -35.228 Base-Backbone interact. energy: -0.746 local terms energy: -52.901149 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -149.520742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.520742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.520742 (E_RNA) where: Base-Base interactions energy: -85.652 where: short stacking energy: -48.843 Base-Backbone interact. energy: 1.785 local terms energy: -65.653209 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -98.224242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.224242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.224242 (E_RNA) where: Base-Base interactions energy: -43.257 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.224 local terms energy: -54.742932 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -10.785 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: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -112.536923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.536923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.536923 (E_RNA) where: Base-Base interactions energy: -61.494 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.583 local terms energy: -50.459704 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -98.810071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.810071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.810071 (E_RNA) where: Base-Base interactions energy: -43.431 where: short stacking energy: -35.055 Base-Backbone interact. energy: 1.660 local terms energy: -57.038818 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -91.076421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.076421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.076421 (E_RNA) where: Base-Base interactions energy: -37.741 where: short stacking energy: -21.712 Base-Backbone interact. energy: -0.238 local terms energy: -53.097135 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -214.715810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.715810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.715810 (E_RNA) where: Base-Base interactions energy: -143.688 where: short stacking energy: -63.112 Base-Backbone interact. energy: 0.471 local terms energy: -71.498454 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -213.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.214212 (E_RNA) where: Base-Base interactions energy: -137.123 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.872 local terms energy: -75.219703 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -172.793257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.793257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.793257 (E_RNA) where: Base-Base interactions energy: -104.444 where: short stacking energy: -65.402 Base-Backbone interact. energy: -0.001 local terms energy: -68.347909 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -11.311 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -214.612186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.612186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.612186 (E_RNA) where: Base-Base interactions energy: -141.546 where: short stacking energy: -68.019 Base-Backbone interact. energy: -0.774 local terms energy: -72.291646 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -137.422512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.422512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.422512 (E_RNA) where: Base-Base interactions energy: -77.073 where: short stacking energy: -47.369 Base-Backbone interact. energy: -0.050 local terms energy: -60.299601 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -111.743288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.743288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.743288 (E_RNA) where: Base-Base interactions energy: -63.966 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.261 local terms energy: -47.516258 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -100.276383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.276383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.276383 (E_RNA) where: Base-Base interactions energy: -47.136 where: short stacking energy: -40.304 Base-Backbone interact. energy: 0.568 local terms energy: -53.708352 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -9.443 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -91.868194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.868194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.868194 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -35.460 Base-Backbone interact. energy: 2.710 local terms energy: -58.061497 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -94.105718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.105718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.105718 (E_RNA) where: Base-Base interactions energy: -41.826 where: short stacking energy: -35.453 Base-Backbone interact. energy: 0.239 local terms energy: -52.518234 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -130.082359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.082359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.082359 (E_RNA) where: Base-Base interactions energy: -83.415 where: short stacking energy: -31.301 Base-Backbone interact. energy: 0.603 local terms energy: -47.270246 where: bonds (distance) C4'-P energy: -5.752 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -211.388325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.388325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.388325 (E_RNA) where: Base-Base interactions energy: -142.995 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.144 local terms energy: -68.249670 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -214.219757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.219757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.219757 (E_RNA) where: Base-Base interactions energy: -134.047 where: short stacking energy: -59.328 Base-Backbone interact. energy: -0.521 local terms energy: -79.651369 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -17.685 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -170.328162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.328162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.328162 (E_RNA) where: Base-Base interactions energy: -100.726 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.013 local terms energy: -69.589310 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -12.015 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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -204.872606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.872606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.872606 (E_RNA) where: Base-Base interactions energy: -132.428 where: short stacking energy: -50.959 Base-Backbone interact. energy: 0.163 local terms energy: -72.607722 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -152.382796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.382796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.382796 (E_RNA) where: Base-Base interactions energy: -86.834 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.283 local terms energy: -65.265638 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -97.850343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.850343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.850343 (E_RNA) where: Base-Base interactions energy: -44.115 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.084 local terms energy: -53.651339 where: bonds (distance) C4'-P energy: -9.487 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.967 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -104.612545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.612545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.612545 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -29.343 Base-Backbone interact. energy: -0.176 local terms energy: -64.786987 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -6.143 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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -79.988892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.988892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.988892 (E_RNA) where: Base-Base interactions energy: -30.036 where: short stacking energy: -28.398 Base-Backbone interact. energy: -0.162 local terms energy: -49.790370 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -86.467891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.467891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.467891 (E_RNA) where: Base-Base interactions energy: -31.122 where: short stacking energy: -27.106 Base-Backbone interact. energy: -0.163 local terms energy: -55.182109 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -4.034 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -87.130728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.130728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.130728 (E_RNA) where: Base-Base interactions energy: -33.908 where: short stacking energy: -24.811 Base-Backbone interact. energy: -0.083 local terms energy: -53.140611 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -8.679 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -219.095202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.095202 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -62.219 Base-Backbone interact. energy: -0.660 local terms energy: -69.193610 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -18.290 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: 230 Temperature: 0.950000 Total energy: -218.231723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.231723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.231723 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.002 local terms energy: -69.903333 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -211.892362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.892362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892362 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -60.064 Base-Backbone interact. energy: -0.002 local terms energy: -64.643465 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -14.689 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -173.809791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.809791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.809791 (E_RNA) where: Base-Base interactions energy: -109.595 where: short stacking energy: -54.640 Base-Backbone interact. energy: -0.098 local terms energy: -64.116213 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -151.899824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.899824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.899824 (E_RNA) where: Base-Base interactions energy: -100.576 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.901 local terms energy: -50.422405 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -94.242544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.242544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.242544 (E_RNA) where: Base-Base interactions energy: -37.686 where: short stacking energy: -37.686 Base-Backbone interact. energy: -0.010 local terms energy: -56.546574 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -96.594431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.594431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.594431 (E_RNA) where: Base-Base interactions energy: -41.578 where: short stacking energy: -40.566 Base-Backbone interact. energy: 0.068 local terms energy: -55.084269 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -8.075 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: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -98.752160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.752160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.752160 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.272 local terms energy: -49.436796 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -7.905 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -90.508398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.508398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.508398 (E_RNA) where: Base-Base interactions energy: -52.954 where: short stacking energy: -37.705 Base-Backbone interact. energy: 1.109 local terms energy: -38.662996 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -89.479254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.479254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.479254 (E_RNA) where: Base-Base interactions energy: -35.529 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.169 local terms energy: -53.781576 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -10.312 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -218.990771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.990771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.990771 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.017 local terms energy: -74.051066 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -19.691 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -214.685951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.685951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.685951 (E_RNA) where: Base-Base interactions energy: -145.895 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.044 local terms energy: -68.747285 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -213.682185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.682185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.682185 (E_RNA) where: Base-Base interactions energy: -137.502 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.413 local terms energy: -75.767161 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -164.149865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.149865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.149865 (E_RNA) where: Base-Base interactions energy: -96.494 where: short stacking energy: -46.642 Base-Backbone interact. energy: -0.149 local terms energy: -67.506601 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -10.806 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -162.192759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.192759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.192759 (E_RNA) where: Base-Base interactions energy: -108.919 where: short stacking energy: -48.786 Base-Backbone interact. energy: -0.973 local terms energy: -52.300769 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -95.585131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.585131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.585131 (E_RNA) where: Base-Base interactions energy: -37.422 where: short stacking energy: -37.422 Base-Backbone interact. energy: -0.003 local terms energy: -58.160048 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -7.791 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -96.513979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.513979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.513979 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.104 local terms energy: -59.088340 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -91.255023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.255023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.255023 (E_RNA) where: Base-Base interactions energy: -43.361 where: short stacking energy: -33.588 Base-Backbone interact. energy: -0.126 local terms energy: -47.767926 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -7.629 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -96.889387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.889387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.889387 (E_RNA) where: Base-Base interactions energy: -42.360 where: short stacking energy: -37.743 Base-Backbone interact. energy: -0.015 local terms energy: -54.514191 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -7.325 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -91.477228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.477228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.477228 (E_RNA) where: Base-Base interactions energy: -37.111 where: short stacking energy: -30.345 Base-Backbone interact. energy: -0.215 local terms energy: -54.151370 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -224.216793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.216793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.216793 (E_RNA) where: Base-Base interactions energy: -144.046 where: short stacking energy: -66.640 Base-Backbone interact. energy: -0.004 local terms energy: -80.167404 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -221.010768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.010768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.010768 (E_RNA) where: Base-Base interactions energy: -145.405 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.006 local terms energy: -75.598969 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -17.818 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -214.825274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.825274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.825274 (E_RNA) where: Base-Base interactions energy: -146.621 where: short stacking energy: -65.319 Base-Backbone interact. energy: 1.265 local terms energy: -69.469843 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -10.159 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -170.025172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.025172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.025172 (E_RNA) where: Base-Base interactions energy: -104.351 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.078 local terms energy: -65.596198 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -157.616241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.616241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.616241 (E_RNA) where: Base-Base interactions energy: -96.399 where: short stacking energy: -43.554 Base-Backbone interact. energy: -1.232 local terms energy: -59.985309 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -11.220 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -103.835202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.835202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.835202 (E_RNA) where: Base-Base interactions energy: -48.424 where: short stacking energy: -38.382 Base-Backbone interact. energy: -0.123 local terms energy: -55.288535 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -98.424144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.424144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.424144 (E_RNA) where: Base-Base interactions energy: -38.844 where: short stacking energy: -38.844 Base-Backbone interact. energy: 0.010 local terms energy: -59.589556 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -90.678869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.678869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.678869 (E_RNA) where: Base-Base interactions energy: -39.272 where: short stacking energy: -39.272 Base-Backbone interact. energy: 1.460 local terms energy: -52.866823 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -5.720 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -87.583687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.583687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.583687 (E_RNA) where: Base-Base interactions energy: -42.109 where: short stacking energy: -35.426 Base-Backbone interact. energy: -1.049 local terms energy: -44.426039 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -9.875 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -74.379140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.379140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.379140 (E_RNA) where: Base-Base interactions energy: -22.287 where: short stacking energy: -22.946 Base-Backbone interact. energy: -0.179 local terms energy: -51.913223 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -4.907 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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -224.937591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.937591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.937591 (E_RNA) where: Base-Base interactions energy: -147.290 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.005 local terms energy: -77.642219 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -210.832768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.832768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.832768 (E_RNA) where: Base-Base interactions energy: -140.654 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.008 local terms energy: -70.170654 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -218.255193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.255193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.255193 (E_RNA) where: Base-Base interactions energy: -143.162 where: short stacking energy: -66.532 Base-Backbone interact. energy: -0.010 local terms energy: -75.082729 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -149.071961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.071961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.071961 (E_RNA) where: Base-Base interactions energy: -79.117 where: short stacking energy: -49.398 Base-Backbone interact. energy: -0.033 local terms energy: -69.922153 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -155.745464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.745464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.745464 (E_RNA) where: Base-Base interactions energy: -97.087 where: short stacking energy: -44.799 Base-Backbone interact. energy: -0.438 local terms energy: -58.220481 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -8.202 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -97.627007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.627007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.627007 (E_RNA) where: Base-Base interactions energy: -48.702 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.038 local terms energy: -48.886070 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -6.477 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -113.184514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.184514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.184514 (E_RNA) where: Base-Base interactions energy: -63.033 where: short stacking energy: -42.802 Base-Backbone interact. energy: -0.010 local terms energy: -50.141808 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -9.356 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -96.800441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.800441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.800441 (E_RNA) where: Base-Base interactions energy: -51.976 where: short stacking energy: -51.976 Base-Backbone interact. energy: -0.100 local terms energy: -44.724837 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -78.386758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.386758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.386758 (E_RNA) where: Base-Base interactions energy: -20.565 where: short stacking energy: -20.565 Base-Backbone interact. energy: -0.251 local terms energy: -57.571483 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -74.131355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.131355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.131355 (E_RNA) where: Base-Base interactions energy: -27.371 where: short stacking energy: -21.657 Base-Backbone interact. energy: -0.025 local terms energy: -46.735850 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -220.797170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.797170 (E_RNA) where: Base-Base interactions energy: -153.223 where: short stacking energy: -68.029 Base-Backbone interact. energy: -0.370 local terms energy: -67.204461 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -16.053 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: 234 Temperature: 0.950000 Total energy: -218.763448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.763448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.763448 (E_RNA) where: Base-Base interactions energy: -146.986 where: short stacking energy: -66.683 Base-Backbone interact. energy: 0.215 local terms energy: -71.992127 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -209.470015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.470015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470015 (E_RNA) where: Base-Base interactions energy: -134.382 where: short stacking energy: -66.443 Base-Backbone interact. energy: -0.128 local terms energy: -74.959175 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -12.185 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -149.491922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.491922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.491922 (E_RNA) where: Base-Base interactions energy: -89.826 where: short stacking energy: -50.789 Base-Backbone interact. energy: 2.269 local terms energy: -61.934771 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -162.162838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.162838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.162838 (E_RNA) where: Base-Base interactions energy: -96.936 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.639 local terms energy: -64.588553 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -103.878180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.878180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878180 (E_RNA) where: Base-Base interactions energy: -53.812 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.099 local terms energy: -49.967368 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -2.134 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -89.501836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.501836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.501836 (E_RNA) where: Base-Base interactions energy: -36.657 where: short stacking energy: -36.657 Base-Backbone interact. energy: 0.641 local terms energy: -53.485838 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -5.352 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -86.723242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.723242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.723242 (E_RNA) where: Base-Base interactions energy: -41.722 where: short stacking energy: -35.696 Base-Backbone interact. energy: -0.096 local terms energy: -44.905384 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -8.197 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -4.906 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -82.540289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.540289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.540289 (E_RNA) where: Base-Base interactions energy: -39.187 where: short stacking energy: -32.694 Base-Backbone interact. energy: -0.190 local terms energy: -43.163712 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -5.124 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -73.695395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.695395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.695395 (E_RNA) where: Base-Base interactions energy: -29.814 where: short stacking energy: -20.904 Base-Backbone interact. energy: -0.129 local terms energy: -43.752207 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -2.059 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -215.376771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.376771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.376771 (E_RNA) where: Base-Base interactions energy: -136.121 where: short stacking energy: -60.603 Base-Backbone interact. energy: -0.156 local terms energy: -79.099874 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -217.953582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.953582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.953582 (E_RNA) where: Base-Base interactions energy: -140.957 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.008 local terms energy: -76.988462 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -205.925333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.925333 (E_RNA) where: Base-Base interactions energy: -134.931 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.001 local terms energy: -70.993105 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -162.835771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.835771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.835771 (E_RNA) where: Base-Base interactions energy: -92.062 where: short stacking energy: -46.149 Base-Backbone interact. energy: 0.137 local terms energy: -70.910955 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -143.575660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.575660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.575660 (E_RNA) where: Base-Base interactions energy: -81.000 where: short stacking energy: -51.265 Base-Backbone interact. energy: 0.952 local terms energy: -63.527600 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -11.467 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: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -108.689772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.689772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.689772 (E_RNA) where: Base-Base interactions energy: -63.481 where: short stacking energy: -42.042 Base-Backbone interact. energy: 0.512 local terms energy: -45.721378 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -9.064 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -78.584386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.584386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.584386 (E_RNA) where: Base-Base interactions energy: -34.105 where: short stacking energy: -22.211 Base-Backbone interact. energy: -0.046 local terms energy: -44.433304 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: 6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -89.723117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.723117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.723117 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.168 local terms energy: -59.041134 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -97.027126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.027126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.027126 (E_RNA) where: Base-Base interactions energy: -30.884 where: short stacking energy: -25.441 Base-Backbone interact. energy: -1.020 local terms energy: -65.123446 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -8.041 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: 235 Temperature: 1.350000 Total energy: -79.515640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.515640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.515640 (E_RNA) where: Base-Base interactions energy: -19.408 where: short stacking energy: -17.228 Base-Backbone interact. energy: -0.015 local terms energy: -60.093047 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.457 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -219.037143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.037143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.037143 (E_RNA) where: Base-Base interactions energy: -150.457 where: short stacking energy: -65.574 Base-Backbone interact. energy: -0.379 local terms energy: -68.200859 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -209.603889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.603889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.603889 (E_RNA) where: Base-Base interactions energy: -138.624 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.688 local terms energy: -70.292346 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -164.442240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.442240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.442240 (E_RNA) where: Base-Base interactions energy: -103.719 where: short stacking energy: -47.950 Base-Backbone interact. energy: -1.293 local terms energy: -59.430210 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -208.066411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.066411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.066411 (E_RNA) where: Base-Base interactions energy: -140.856 where: short stacking energy: -59.223 Base-Backbone interact. energy: -0.622 local terms energy: -66.588621 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -11.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -122.617389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.617389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.617389 (E_RNA) where: Base-Base interactions energy: -67.437 where: short stacking energy: -37.134 Base-Backbone interact. energy: -0.214 local terms energy: -54.966654 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -3.509 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: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -141.370968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.370968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.370968 (E_RNA) where: Base-Base interactions energy: -79.619 where: short stacking energy: -33.613 Base-Backbone interact. energy: 0.442 local terms energy: -62.193687 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -6.119 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -110.302992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.302992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.302992 (E_RNA) where: Base-Base interactions energy: -55.576 where: short stacking energy: -37.231 Base-Backbone interact. energy: -0.380 local terms energy: -54.346750 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -5.557 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -101.534156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.534156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.534156 (E_RNA) where: Base-Base interactions energy: -41.113 where: short stacking energy: -41.113 Base-Backbone interact. energy: -0.021 local terms energy: -60.399652 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -83.054626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.054626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.054626 (E_RNA) where: Base-Base interactions energy: -35.937 where: short stacking energy: -24.340 Base-Backbone interact. energy: -0.225 local terms energy: -46.892690 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -71.983949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.983949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.983949 (E_RNA) where: Base-Base interactions energy: -27.834 where: short stacking energy: -17.725 Base-Backbone interact. energy: 2.893 local terms energy: -47.043045 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: 1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -220.848822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.848822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.848822 (E_RNA) where: Base-Base interactions energy: -138.727 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.130 local terms energy: -81.992022 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -18.334 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -209.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.080692 (E_RNA) where: Base-Base interactions energy: -139.304 where: short stacking energy: -55.763 Base-Backbone interact. energy: 0.042 local terms energy: -69.818703 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -20.282 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: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -173.597449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.597449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.597449 (E_RNA) where: Base-Base interactions energy: -107.014 where: short stacking energy: -50.934 Base-Backbone interact. energy: -0.197 local terms energy: -66.386874 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -11.766 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -203.013244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.013244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.013244 (E_RNA) where: Base-Base interactions energy: -134.396 where: short stacking energy: -58.286 Base-Backbone interact. energy: -0.104 local terms energy: -68.513804 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -15.315 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: 237 Temperature: 1.100000 Total energy: -146.802104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.802104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.802104 (E_RNA) where: Base-Base interactions energy: -84.236 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.028 local terms energy: -62.538061 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -130.500092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.500092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.500092 (E_RNA) where: Base-Base interactions energy: -76.065 where: short stacking energy: -43.602 Base-Backbone interact. energy: -0.267 local terms energy: -54.168676 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -101.485811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.485811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.485811 (E_RNA) where: Base-Base interactions energy: -44.379 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.235 local terms energy: -56.871714 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -80.442587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.442587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.442587 (E_RNA) where: Base-Base interactions energy: -29.467 where: short stacking energy: -18.533 Base-Backbone interact. energy: -0.510 local terms energy: -50.465304 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -2.536 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -87.324768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.324768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.324768 (E_RNA) where: Base-Base interactions energy: -42.119 where: short stacking energy: -42.119 Base-Backbone interact. energy: -0.051 local terms energy: -45.154887 where: bonds (distance) C4'-P energy: -5.736 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -9.521 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -81.450661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.450661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.450661 (E_RNA) where: Base-Base interactions energy: -37.606 where: short stacking energy: -33.076 Base-Backbone interact. energy: -0.052 local terms energy: -43.793084 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -6.441 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -222.408601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.408601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.408601 (E_RNA) where: Base-Base interactions energy: -149.376 where: short stacking energy: -69.894 Base-Backbone interact. energy: 0.147 local terms energy: -73.178838 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -211.354585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.354585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.354585 (E_RNA) where: Base-Base interactions energy: -132.544 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.692 local terms energy: -78.118599 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -197.156007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.156007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.156007 (E_RNA) where: Base-Base interactions energy: -129.033 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.329 local terms energy: -67.794247 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -158.618368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.618368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.618368 (E_RNA) where: Base-Base interactions energy: -98.686 where: short stacking energy: -41.342 Base-Backbone interact. energy: -0.069 local terms energy: -59.862772 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -8.998 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -157.251089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.251089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.251089 (E_RNA) where: Base-Base interactions energy: -98.226 where: short stacking energy: -49.491 Base-Backbone interact. energy: 0.328 local terms energy: -59.353057 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -142.388138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.388138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.388138 (E_RNA) where: Base-Base interactions energy: -88.179 where: short stacking energy: -39.799 Base-Backbone interact. energy: -0.270 local terms energy: -53.939199 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -113.300625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.300625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.300625 (E_RNA) where: Base-Base interactions energy: -62.603 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.451 local terms energy: -50.246528 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -7.663 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -104.963284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.963284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.963284 (E_RNA) where: Base-Base interactions energy: -65.448 where: short stacking energy: -25.603 Base-Backbone interact. energy: 0.686 local terms energy: -40.200660 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -2.226 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -87.564151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.564151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.564151 (E_RNA) where: Base-Base interactions energy: -40.860 where: short stacking energy: -21.262 Base-Backbone interact. energy: 0.429 local terms energy: -47.132727 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -3.671 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -79.299866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.299866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.299866 (E_RNA) where: Base-Base interactions energy: -29.205 where: short stacking energy: -29.205 Base-Backbone interact. energy: -0.064 local terms energy: -50.030458 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -3.036 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -214.039102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.039102 (E_RNA) where: Base-Base interactions energy: -141.176 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.040 local terms energy: -72.823634 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.306 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -211.351214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.351214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.351214 (E_RNA) where: Base-Base interactions energy: -139.135 where: short stacking energy: -62.208 Base-Backbone interact. energy: -0.200 local terms energy: -72.017036 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -15.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -202.176988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.176988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.176988 (E_RNA) where: Base-Base interactions energy: -131.455 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.839 local terms energy: -69.882848 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -163.436466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.436466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.436466 (E_RNA) where: Base-Base interactions energy: -100.907 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.079 local terms energy: -62.450332 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -160.316960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.316960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.316960 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -48.289 Base-Backbone interact. energy: 2.795 local terms energy: -58.779236 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -131.086251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.086251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.086251 (E_RNA) where: Base-Base interactions energy: -71.695 where: short stacking energy: -43.651 Base-Backbone interact. energy: 0.373 local terms energy: -59.764590 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -8.794 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -137.216470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.216470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.216470 (E_RNA) where: Base-Base interactions energy: -78.982 where: short stacking energy: -40.942 Base-Backbone interact. energy: -0.023 local terms energy: -58.211381 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -120.855468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.855468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.855468 (E_RNA) where: Base-Base interactions energy: -74.178 where: short stacking energy: -34.641 Base-Backbone interact. energy: 1.406 local terms energy: -48.083916 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -7.412 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -8.791 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -118.679199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.679199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.679199 (E_RNA) where: Base-Base interactions energy: -77.093 where: short stacking energy: -37.564 Base-Backbone interact. energy: -0.152 local terms energy: -41.434914 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -7.687 flat angles C4'-P-C4' energy: -8.700 flat angles P-C4'-P energy: 1.061 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -82.767554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.767554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.767554 (E_RNA) where: Base-Base interactions energy: -32.899 where: short stacking energy: -31.468 Base-Backbone interact. energy: -0.264 local terms energy: -49.604087 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -2.128 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -216.205896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.205896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.205896 (E_RNA) where: Base-Base interactions energy: -149.157 where: short stacking energy: -59.940 Base-Backbone interact. energy: -0.256 local terms energy: -66.793224 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -6.880 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -219.579503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.579503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.579503 (E_RNA) where: Base-Base interactions energy: -147.807 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.011 local terms energy: -71.761205 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -15.211 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -211.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.539235 (E_RNA) where: Base-Base interactions energy: -140.344 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.101 local terms energy: -71.093925 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -13.966 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -155.715983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.715983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.715983 (E_RNA) where: Base-Base interactions energy: -96.469 where: short stacking energy: -48.954 Base-Backbone interact. energy: -0.025 local terms energy: -59.221407 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -160.948365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.948365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.948365 (E_RNA) where: Base-Base interactions energy: -102.351 where: short stacking energy: -55.606 Base-Backbone interact. energy: 0.161 local terms energy: -58.758005 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -4.736 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -153.131692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.131692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.131692 (E_RNA) where: Base-Base interactions energy: -95.646 where: short stacking energy: -39.178 Base-Backbone interact. energy: 0.098 local terms energy: -57.583813 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -91.613811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.613811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.613811 (E_RNA) where: Base-Base interactions energy: -48.913 where: short stacking energy: -26.585 Base-Backbone interact. energy: -0.153 local terms energy: -42.547569 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -8.681 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -143.387692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.387692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.387692 (E_RNA) where: Base-Base interactions energy: -88.459 where: short stacking energy: -43.291 Base-Backbone interact. energy: -0.142 local terms energy: -54.787171 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -89.582857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.582857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.582857 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -26.129 Base-Backbone interact. energy: -0.110 local terms energy: -52.364492 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -7.706 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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -93.958313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.958313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.958313 (E_RNA) where: Base-Base interactions energy: -39.767 where: short stacking energy: -23.879 Base-Backbone interact. energy: -0.108 local terms energy: -54.083686 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -210.399757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.399757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.399757 (E_RNA) where: Base-Base interactions energy: -140.671 where: short stacking energy: -60.031 Base-Backbone interact. energy: -0.055 local terms energy: -69.673955 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -13.543 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -214.728908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.728908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.728908 (E_RNA) where: Base-Base interactions energy: -143.152 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.012 local terms energy: -71.564997 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -215.294102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.294102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.294102 (E_RNA) where: Base-Base interactions energy: -147.405 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.054 local terms energy: -67.835426 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -162.416222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.416222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.416222 (E_RNA) where: Base-Base interactions energy: -107.048 where: short stacking energy: -50.978 Base-Backbone interact. energy: 0.541 local terms energy: -55.909723 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -8.650 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -143.959865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.959865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.959865 (E_RNA) where: Base-Base interactions energy: -83.460 where: short stacking energy: -48.407 Base-Backbone interact. energy: -0.266 local terms energy: -60.234371 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -9.614 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -103.011826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.011826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.011826 (E_RNA) where: Base-Base interactions energy: -49.285 where: short stacking energy: -33.797 Base-Backbone interact. energy: -1.345 local terms energy: -52.381251 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -2.119 tors. eta vs tors. theta energy: -4.660 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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -147.489227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.489227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.489227 (E_RNA) where: Base-Base interactions energy: -88.856 where: short stacking energy: -41.242 Base-Backbone interact. energy: 0.470 local terms energy: -59.103057 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -144.063752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.063752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.063752 (E_RNA) where: Base-Base interactions energy: -85.313 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.422 local terms energy: -58.328460 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -7.314 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: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -73.322148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.322148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.322148 (E_RNA) where: Base-Base interactions energy: -27.470 where: short stacking energy: -19.182 Base-Backbone interact. energy: -0.133 local terms energy: -45.719690 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: 3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -78.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.803979 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -21.603 Base-Backbone interact. energy: -0.149 local terms energy: -47.437812 where: bonds (distance) C4'-P energy: -8.047 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -224.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.121987 (E_RNA) where: Base-Base interactions energy: -150.079 where: short stacking energy: -69.134 Base-Backbone interact. energy: -0.004 local terms energy: -74.038228 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -215.954506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.954506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.954506 (E_RNA) where: Base-Base interactions energy: -152.796 where: short stacking energy: -62.909 Base-Backbone interact. energy: -0.362 local terms energy: -62.796687 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -213.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.073873 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -63.652 Base-Backbone interact. energy: -0.008 local terms energy: -68.708310 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -169.484911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.484911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.484911 (E_RNA) where: Base-Base interactions energy: -101.597 where: short stacking energy: -52.320 Base-Backbone interact. energy: -0.000 local terms energy: -67.887590 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -12.470 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -109.790920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.790920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.790920 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -36.349 Base-Backbone interact. energy: -0.177 local terms energy: -55.789104 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -8.575 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: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -144.004728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.004728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.004728 (E_RNA) where: Base-Base interactions energy: -78.593 where: short stacking energy: -36.031 Base-Backbone interact. energy: -0.041 local terms energy: -65.370604 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -12.042 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -134.539755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.539755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.539755 (E_RNA) where: Base-Base interactions energy: -75.101 where: short stacking energy: -51.206 Base-Backbone interact. energy: -0.001 local terms energy: -59.437482 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -13.242 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -121.114431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.114431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.114431 (E_RNA) where: Base-Base interactions energy: -74.298 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.960 local terms energy: -45.856763 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: 0.152 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -98.229571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.229571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.229571 (E_RNA) where: Base-Base interactions energy: -47.688 where: short stacking energy: -32.636 Base-Backbone interact. energy: -0.366 local terms energy: -50.175259 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -86.055244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.055244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.055244 (E_RNA) where: Base-Base interactions energy: -35.523 where: short stacking energy: -35.523 Base-Backbone interact. energy: -0.155 local terms energy: -50.377509 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -228.164779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.164779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.164779 (E_RNA) where: Base-Base interactions energy: -151.798 where: short stacking energy: -65.642 Base-Backbone interact. energy: -0.003 local terms energy: -76.363169 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -213.325085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.325085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.325085 (E_RNA) where: Base-Base interactions energy: -137.433 where: short stacking energy: -58.881 Base-Backbone interact. energy: -0.081 local terms energy: -75.811324 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -12.353 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -218.456799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.456799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.456799 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.058 local terms energy: -72.403373 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -157.951715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.951715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.951715 (E_RNA) where: Base-Base interactions energy: -92.863 where: short stacking energy: -43.491 Base-Backbone interact. energy: -0.014 local terms energy: -65.074918 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -112.641542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.641542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.641542 (E_RNA) where: Base-Base interactions energy: -55.561 where: short stacking energy: -39.206 Base-Backbone interact. energy: -0.285 local terms energy: -56.796173 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -6.634 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: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -148.940857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.940857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.940857 (E_RNA) where: Base-Base interactions energy: -83.859 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.107 local terms energy: -64.974929 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -118.294981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.294981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.294981 (E_RNA) where: Base-Base interactions energy: -59.799 where: short stacking energy: -36.469 Base-Backbone interact. energy: 1.008 local terms energy: -59.503489 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -7.075 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -132.143044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.143044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.143044 (E_RNA) where: Base-Base interactions energy: -74.825 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.111 local terms energy: -57.207070 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -4.971 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -81.988262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.988262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.988262 (E_RNA) where: Base-Base interactions energy: -29.614 where: short stacking energy: -24.239 Base-Backbone interact. energy: -0.223 local terms energy: -52.151884 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -78.913017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.913017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.913017 (E_RNA) where: Base-Base interactions energy: -39.397 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.174 local terms energy: -39.341864 where: bonds (distance) C4'-P energy: -8.039 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -3.320 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -221.442014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.442014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.442014 (E_RNA) where: Base-Base interactions energy: -142.767 where: short stacking energy: -62.510 Base-Backbone interact. energy: -1.274 local terms energy: -77.401608 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -14.578 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -217.829638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.829638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.829638 (E_RNA) where: Base-Base interactions energy: -142.822 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.247 local terms energy: -74.761263 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -211.146241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.146241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.146241 (E_RNA) where: Base-Base interactions energy: -145.218 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.097 local terms energy: -65.830652 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -166.847079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.847079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847079 (E_RNA) where: Base-Base interactions energy: -99.656 where: short stacking energy: -51.773 Base-Backbone interact. energy: 0.256 local terms energy: -67.446589 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -152.473531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.473531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.473531 (E_RNA) where: Base-Base interactions energy: -90.112 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.040 local terms energy: -62.321867 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -11.587 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: 244 Temperature: 1.150000 Total energy: -126.594396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.594396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.594396 (E_RNA) where: Base-Base interactions energy: -69.577 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.648 local terms energy: -56.368781 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -95.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.177907 (E_RNA) where: Base-Base interactions energy: -42.932 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.107 local terms energy: -52.138848 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -125.175610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.175610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.175610 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.302 local terms energy: -54.037925 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -2.084 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -79.842470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.842470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.842470 (E_RNA) where: Base-Base interactions energy: -34.603 where: short stacking energy: -24.411 Base-Backbone interact. energy: 2.142 local terms energy: -47.382031 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -81.796157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.796157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.796157 (E_RNA) where: Base-Base interactions energy: -29.271 where: short stacking energy: -29.271 Base-Backbone interact. energy: -0.735 local terms energy: -51.790129 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -6.614 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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -222.919458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.919458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.919458 (E_RNA) where: Base-Base interactions energy: -151.717 where: short stacking energy: -70.683 Base-Backbone interact. energy: -0.123 local terms energy: -71.079521 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -214.772629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.772629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772629 (E_RNA) where: Base-Base interactions energy: -145.905 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.001 local terms energy: -68.866238 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -17.032 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -204.507304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.507304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.507304 (E_RNA) where: Base-Base interactions energy: -133.184 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.009 local terms energy: -71.315108 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -155.195183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.195183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.195183 (E_RNA) where: Base-Base interactions energy: -93.627 where: short stacking energy: -59.000 Base-Backbone interact. energy: 0.420 local terms energy: -61.988098 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -151.878703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.878703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.878703 (E_RNA) where: Base-Base interactions energy: -83.740 where: short stacking energy: -40.938 Base-Backbone interact. energy: -0.111 local terms energy: -68.027299 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -9.073 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -163.836679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.836679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.836679 (E_RNA) where: Base-Base interactions energy: -109.580 where: short stacking energy: -44.370 Base-Backbone interact. energy: -0.935 local terms energy: -53.321414 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -115.473634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.473634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.473634 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -39.079 Base-Backbone interact. energy: -0.292 local terms energy: -51.804639 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -3.190 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -140.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.555649 (E_RNA) where: Base-Base interactions energy: -88.184 where: short stacking energy: -35.076 Base-Backbone interact. energy: -1.098 local terms energy: -51.273379 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -76.433503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.433503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.433503 (E_RNA) where: Base-Base interactions energy: -23.309 where: short stacking energy: -21.748 Base-Backbone interact. energy: -0.094 local terms energy: -53.029675 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -4.438 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -85.785510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.785510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.785510 (E_RNA) where: Base-Base interactions energy: -45.038 where: short stacking energy: -30.694 Base-Backbone interact. energy: -0.223 local terms energy: -40.525408 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -2.630 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -5.932 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: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -222.130605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.130605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.130605 (E_RNA) where: Base-Base interactions energy: -143.116 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.121 local terms energy: -78.893113 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -19.888 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -217.164611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.164611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.164611 (E_RNA) where: Base-Base interactions energy: -144.770 where: short stacking energy: -66.997 Base-Backbone interact. energy: -0.002 local terms energy: -72.392988 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -208.631168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.631168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.631168 (E_RNA) where: Base-Base interactions energy: -137.796 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.815 local terms energy: -70.020269 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -149.938187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.938187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.938187 (E_RNA) where: Base-Base interactions energy: -89.696 where: short stacking energy: -38.610 Base-Backbone interact. energy: -0.142 local terms energy: -60.099280 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -2.113 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -183.388568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.388568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.388568 (E_RNA) where: Base-Base interactions energy: -113.431 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.431 local terms energy: -69.527045 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -147.778130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.778130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.778130 (E_RNA) where: Base-Base interactions energy: -87.292 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.149 local terms energy: -60.338068 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -133.318198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.318198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.318198 (E_RNA) where: Base-Base interactions energy: -85.142 where: short stacking energy: -42.223 Base-Backbone interact. energy: 1.239 local terms energy: -49.414992 where: bonds (distance) C4'-P energy: -8.411 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -110.171290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.171290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.171290 (E_RNA) where: Base-Base interactions energy: -60.963 where: short stacking energy: -21.219 Base-Backbone interact. energy: -0.230 local terms energy: -48.978460 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -123.237931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.237931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.237931 (E_RNA) where: Base-Base interactions energy: -65.610 where: short stacking energy: -39.163 Base-Backbone interact. energy: 0.137 local terms energy: -57.765167 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -75.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.006003 (E_RNA) where: Base-Base interactions energy: -28.477 where: short stacking energy: -25.537 Base-Backbone interact. energy: 0.276 local terms energy: -46.805056 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -4.834 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -221.011814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.011814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.011814 (E_RNA) where: Base-Base interactions energy: -144.105 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.147 local terms energy: -76.759439 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -208.668072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.668072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.668072 (E_RNA) where: Base-Base interactions energy: -141.095 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.108 local terms energy: -67.465560 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -17.457 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: 247 Temperature: 1.000000 Total energy: -213.279495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.279495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.279495 (E_RNA) where: Base-Base interactions energy: -141.596 where: short stacking energy: -64.673 Base-Backbone interact. energy: 0.282 local terms energy: -71.965401 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -169.311873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.311873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.311873 (E_RNA) where: Base-Base interactions energy: -108.293 where: short stacking energy: -50.691 Base-Backbone interact. energy: -0.242 local terms energy: -60.776959 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -149.327911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.327911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.327911 (E_RNA) where: Base-Base interactions energy: -91.919 where: short stacking energy: -49.724 Base-Backbone interact. energy: 0.315 local terms energy: -57.724279 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -11.380 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -133.811134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.811134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.811134 (E_RNA) where: Base-Base interactions energy: -65.931 where: short stacking energy: -37.447 Base-Backbone interact. energy: -0.198 local terms energy: -67.682182 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -144.277203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.277203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.277203 (E_RNA) where: Base-Base interactions energy: -85.656 where: short stacking energy: -45.099 Base-Backbone interact. energy: -0.030 local terms energy: -58.591388 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -133.588971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.588971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.588971 (E_RNA) where: Base-Base interactions energy: -79.783 where: short stacking energy: -46.656 Base-Backbone interact. energy: 0.187 local terms energy: -53.992901 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -10.702 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -83.654687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.654687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.654687 (E_RNA) where: Base-Base interactions energy: -36.051 where: short stacking energy: -35.152 Base-Backbone interact. energy: 0.246 local terms energy: -47.850390 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -81.839354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.839354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.839354 (E_RNA) where: Base-Base interactions energy: -28.866 where: short stacking energy: -21.572 Base-Backbone interact. energy: -0.099 local terms energy: -52.873782 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -2.727 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -213.313433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.313433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.313433 (E_RNA) where: Base-Base interactions energy: -135.578 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.005 local terms energy: -77.729961 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -215.894909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.894909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.894909 (E_RNA) where: Base-Base interactions energy: -144.281 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.842 local terms energy: -70.772167 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -15.681 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: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -211.816339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.816339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.816339 (E_RNA) where: Base-Base interactions energy: -140.302 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.005 local terms energy: -71.508846 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -18.333 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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -165.667301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.667301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.667301 (E_RNA) where: Base-Base interactions energy: -99.694 where: short stacking energy: -59.518 Base-Backbone interact. energy: 0.475 local terms energy: -66.449174 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -151.288659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.288659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.288659 (E_RNA) where: Base-Base interactions energy: -95.211 where: short stacking energy: -51.829 Base-Backbone interact. energy: -0.100 local terms energy: -55.976911 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -13.117 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -116.489928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.489928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.489928 (E_RNA) where: Base-Base interactions energy: -56.567 where: short stacking energy: -39.687 Base-Backbone interact. energy: -0.662 local terms energy: -59.261674 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -128.047454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.047454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.047454 (E_RNA) where: Base-Base interactions energy: -72.610 where: short stacking energy: -40.314 Base-Backbone interact. energy: -0.036 local terms energy: -55.402211 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -125.595519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.595519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.595519 (E_RNA) where: Base-Base interactions energy: -65.748 where: short stacking energy: -37.701 Base-Backbone interact. energy: 0.220 local terms energy: -60.067107 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -91.645783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.645783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.645783 (E_RNA) where: Base-Base interactions energy: -36.037 where: short stacking energy: -36.037 Base-Backbone interact. energy: -0.060 local terms energy: -55.548683 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -80.603894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.603894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.603894 (E_RNA) where: Base-Base interactions energy: -35.090 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.162 local terms energy: -45.352210 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -217.204694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.204694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204694 (E_RNA) where: Base-Base interactions energy: -139.806 where: short stacking energy: -65.775 Base-Backbone interact. energy: -0.423 local terms energy: -76.975470 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -220.046787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.046787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.046787 (E_RNA) where: Base-Base interactions energy: -142.898 where: short stacking energy: -65.986 Base-Backbone interact. energy: -0.711 local terms energy: -76.437563 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -206.015281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.015281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.015281 (E_RNA) where: Base-Base interactions energy: -139.769 where: short stacking energy: -60.862 Base-Backbone interact. energy: -0.259 local terms energy: -65.986873 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -174.652754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.652754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.652754 (E_RNA) where: Base-Base interactions energy: -106.230 where: short stacking energy: -55.604 Base-Backbone interact. energy: -0.140 local terms energy: -68.282746 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -13.332 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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -166.013086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.013086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.013086 (E_RNA) where: Base-Base interactions energy: -110.350 where: short stacking energy: -61.340 Base-Backbone interact. energy: 0.915 local terms energy: -56.577370 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -135.681929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.681929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.681929 (E_RNA) where: Base-Base interactions energy: -71.224 where: short stacking energy: -39.416 Base-Backbone interact. energy: -0.274 local terms energy: -64.184511 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -9.662 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -129.489876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.489876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.489876 (E_RNA) where: Base-Base interactions energy: -77.104 where: short stacking energy: -37.598 Base-Backbone interact. energy: 0.900 local terms energy: -53.285649 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -125.172000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.172000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.172000 (E_RNA) where: Base-Base interactions energy: -74.520 where: short stacking energy: -35.670 Base-Backbone interact. energy: -0.294 local terms energy: -50.358173 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -85.306614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.306614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.306614 (E_RNA) where: Base-Base interactions energy: -28.357 where: short stacking energy: -28.357 Base-Backbone interact. energy: -0.075 local terms energy: -56.875430 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -7.645 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -85.445646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.445646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.445646 (E_RNA) where: Base-Base interactions energy: -41.703 where: short stacking energy: -29.317 Base-Backbone interact. energy: 2.780 local terms energy: -46.522563 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -1.575 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -224.945462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.945462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.945462 (E_RNA) where: Base-Base interactions energy: -149.418 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.019 local terms energy: -75.508294 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -210.709147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.709147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.709147 (E_RNA) where: Base-Base interactions energy: -143.716 where: short stacking energy: -67.235 Base-Backbone interact. energy: 0.171 local terms energy: -67.163492 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -220.975473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.975473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.975473 (E_RNA) where: Base-Base interactions energy: -144.433 where: short stacking energy: -61.445 Base-Backbone interact. energy: 0.878 local terms energy: -77.420920 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -161.465227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.465227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.465227 (E_RNA) where: Base-Base interactions energy: -101.765 where: short stacking energy: -54.115 Base-Backbone interact. energy: -0.091 local terms energy: -59.608864 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -2.394 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -146.273170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.273170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.273170 (E_RNA) where: Base-Base interactions energy: -84.795 where: short stacking energy: -49.385 Base-Backbone interact. energy: -0.074 local terms energy: -61.404141 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -14.361 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -144.198988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.198988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.198988 (E_RNA) where: Base-Base interactions energy: -79.618 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.100 local terms energy: -64.480488 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -93.597067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.597067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.597067 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -34.748 Base-Backbone interact. energy: 0.163 local terms energy: -53.712745 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -7.242 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: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -119.393999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.393999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.393999 (E_RNA) where: Base-Base interactions energy: -75.678 where: short stacking energy: -34.173 Base-Backbone interact. energy: 1.607 local terms energy: -45.323137 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -82.770043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.770043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.770043 (E_RNA) where: Base-Base interactions energy: -35.043 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.298 local terms energy: -47.428246 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -2.898 tors. eta vs tors. theta energy: -3.076 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -76.627668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.627668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.627668 (E_RNA) where: Base-Base interactions energy: -33.587 where: short stacking energy: -33.587 Base-Backbone interact. energy: 0.443 local terms energy: -43.483859 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -0.640 tors. eta vs tors. theta energy: -6.988 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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -222.148216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.148216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.148216 (E_RNA) where: Base-Base interactions energy: -149.810 where: short stacking energy: -68.273 Base-Backbone interact. energy: 0.969 local terms energy: -73.307044 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -18.831 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -227.404148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.404148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.404148 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -65.055 Base-Backbone interact. energy: -1.669 local terms energy: -74.267752 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -203.970171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.970171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.970171 (E_RNA) where: Base-Base interactions energy: -138.671 where: short stacking energy: -52.163 Base-Backbone interact. energy: -0.062 local terms energy: -65.236298 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -148.811197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.811197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.811197 (E_RNA) where: Base-Base interactions energy: -90.778 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.142 local terms energy: -57.891039 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -12.731 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -174.463390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.463390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.463390 (E_RNA) where: Base-Base interactions energy: -111.351 where: short stacking energy: -51.252 Base-Backbone interact. energy: -1.293 local terms energy: -61.818798 where: bonds (distance) C4'-P energy: -8.063 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -96.236151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.236151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.236151 (E_RNA) where: Base-Base interactions energy: -38.018 where: short stacking energy: -35.761 Base-Backbone interact. energy: -0.153 local terms energy: -58.065200 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -128.722087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.722087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.722087 (E_RNA) where: Base-Base interactions energy: -77.055 where: short stacking energy: -28.214 Base-Backbone interact. energy: -0.266 local terms energy: -51.401460 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -6.230 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -126.050105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.050105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.050105 (E_RNA) where: Base-Base interactions energy: -70.572 where: short stacking energy: -41.688 Base-Backbone interact. energy: 0.355 local terms energy: -55.832914 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -83.490604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.490604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.490604 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -19.772 Base-Backbone interact. energy: -1.309 local terms energy: -43.907373 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -8.036 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -75.705085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.705085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.705085 (E_RNA) where: Base-Base interactions energy: -27.303 where: short stacking energy: -24.560 Base-Backbone interact. energy: -0.110 local terms energy: -48.291888 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -220.810953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.810953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.810953 (E_RNA) where: Base-Base interactions energy: -144.694 where: short stacking energy: -64.967 Base-Backbone interact. energy: -0.001 local terms energy: -76.115650 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -16.976 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -218.613507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.613507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.613507 (E_RNA) where: Base-Base interactions energy: -142.865 where: short stacking energy: -60.355 Base-Backbone interact. energy: -0.072 local terms energy: -75.676217 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -17.415 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -201.665494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.665494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.665494 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -60.424 Base-Backbone interact. energy: -0.727 local terms energy: -63.447368 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -18.780 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -155.682851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.682851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.682851 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -44.419 Base-Backbone interact. energy: -0.168 local terms energy: -59.433682 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -6.961 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -155.768181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.768181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.768181 (E_RNA) where: Base-Base interactions energy: -94.935 where: short stacking energy: -48.400 Base-Backbone interact. energy: -1.299 local terms energy: -59.534651 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -9.597 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -105.983140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.983140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.983140 (E_RNA) where: Base-Base interactions energy: -46.965 where: short stacking energy: -37.380 Base-Backbone interact. energy: -0.105 local terms energy: -58.914024 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -154.815013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.815013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.815013 (E_RNA) where: Base-Base interactions energy: -100.640 where: short stacking energy: -56.665 Base-Backbone interact. energy: -0.056 local terms energy: -54.119455 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -127.592688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.592688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.592688 (E_RNA) where: Base-Base interactions energy: -70.179 where: short stacking energy: -35.096 Base-Backbone interact. energy: -0.101 local terms energy: -57.312662 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -7.617 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -103.824215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824215 (E_RNA) where: Base-Base interactions energy: -44.572 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.111 local terms energy: -59.141108 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -78.826098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.826098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.826098 (E_RNA) where: Base-Base interactions energy: -39.972 where: short stacking energy: -24.982 Base-Backbone interact. energy: 2.217 local terms energy: -41.070745 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -0.372 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -217.696548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.696548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.696548 (E_RNA) where: Base-Base interactions energy: -143.235 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.443 local terms energy: -74.018449 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -217.149607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.149607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.149607 (E_RNA) where: Base-Base interactions energy: -136.813 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.689 local terms energy: -79.647381 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -214.738839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.738839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.738839 (E_RNA) where: Base-Base interactions energy: -141.783 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.466 local terms energy: -72.490507 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -189.429124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.429124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.429124 (E_RNA) where: Base-Base interactions energy: -117.113 where: short stacking energy: -60.163 Base-Backbone interact. energy: -0.005 local terms energy: -72.311305 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -137.537976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.537976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.537976 (E_RNA) where: Base-Base interactions energy: -76.912 where: short stacking energy: -48.716 Base-Backbone interact. energy: -1.322 local terms energy: -59.303321 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -105.468984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.468984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.468984 (E_RNA) where: Base-Base interactions energy: -55.027 where: short stacking energy: -42.855 Base-Backbone interact. energy: -1.805 local terms energy: -48.637073 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -9.256 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -100.257846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.257846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.257846 (E_RNA) where: Base-Base interactions energy: -44.084 where: short stacking energy: -28.801 Base-Backbone interact. energy: -0.565 local terms energy: -55.608748 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -82.999465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.999465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.999465 (E_RNA) where: Base-Base interactions energy: -39.169 where: short stacking energy: -30.644 Base-Backbone interact. energy: -0.512 local terms energy: -43.318224 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: 0.269 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -82.064321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.064321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.064321 (E_RNA) where: Base-Base interactions energy: -35.574 where: short stacking energy: -30.262 Base-Backbone interact. energy: -0.334 local terms energy: -46.156153 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -6.577 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: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -80.452511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.452511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.452511 (E_RNA) where: Base-Base interactions energy: -41.033 where: short stacking energy: -41.033 Base-Backbone interact. energy: -0.073 local terms energy: -39.345570 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -6.531 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -211.770897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.770897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.770897 (E_RNA) where: Base-Base interactions energy: -139.224 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.000 local terms energy: -72.546687 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -7.476 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -221.527458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.527458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.527458 (E_RNA) where: Base-Base interactions energy: -144.669 where: short stacking energy: -69.065 Base-Backbone interact. energy: -0.413 local terms energy: -76.445322 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -210.642397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.642397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.642397 (E_RNA) where: Base-Base interactions energy: -141.573 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.103 local terms energy: -68.966618 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -184.972318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.972318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.972318 (E_RNA) where: Base-Base interactions energy: -115.648 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.000 local terms energy: -69.323962 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -18.529 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -152.437087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.437087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.437087 (E_RNA) where: Base-Base interactions energy: -91.028 where: short stacking energy: -48.411 Base-Backbone interact. energy: -0.112 local terms energy: -61.298050 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -13.162 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: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -96.389340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.389340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.389340 (E_RNA) where: Base-Base interactions energy: -34.620 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.112 local terms energy: -61.657093 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -9.202 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -109.359898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.359898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.359898 (E_RNA) where: Base-Base interactions energy: -50.906 where: short stacking energy: -36.345 Base-Backbone interact. energy: -1.003 local terms energy: -57.450598 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -96.394861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.394861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394861 (E_RNA) where: Base-Base interactions energy: -44.730 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.064 local terms energy: -51.600444 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -2.237 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -78.764551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.764551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.764551 (E_RNA) where: Base-Base interactions energy: -34.376 where: short stacking energy: -34.106 Base-Backbone interact. energy: -0.478 local terms energy: -43.910498 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -76.200317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.200317 (E_RNA) where: Base-Base interactions energy: -33.648 where: short stacking energy: -25.092 Base-Backbone interact. energy: -0.136 local terms energy: -42.416257 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: 2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -213.990690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.990690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.990690 (E_RNA) where: Base-Base interactions energy: -140.460 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.386 local terms energy: -73.144342 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -214.415176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.415176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.415176 (E_RNA) where: Base-Base interactions energy: -144.752 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.004 local terms energy: -69.659055 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -212.150423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.150423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.150423 (E_RNA) where: Base-Base interactions energy: -141.624 where: short stacking energy: -63.178 Base-Backbone interact. energy: -0.011 local terms energy: -70.515849 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -208.904605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.904605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.904605 (E_RNA) where: Base-Base interactions energy: -140.870 where: short stacking energy: -68.771 Base-Backbone interact. energy: -0.033 local terms energy: -68.000824 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -18.806 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -151.533869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.533869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.533869 (E_RNA) where: Base-Base interactions energy: -93.502 where: short stacking energy: -47.208 Base-Backbone interact. energy: -0.121 local terms energy: -57.910850 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -106.456744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.456744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.456744 (E_RNA) where: Base-Base interactions energy: -44.234 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.107 local terms energy: -62.115544 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -124.094704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.094704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.094704 (E_RNA) where: Base-Base interactions energy: -69.711 where: short stacking energy: -29.867 Base-Backbone interact. energy: 0.145 local terms energy: -54.529182 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -87.106501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.106501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.106501 (E_RNA) where: Base-Base interactions energy: -39.851 where: short stacking energy: -37.069 Base-Backbone interact. energy: -1.479 local terms energy: -45.776595 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -1.179 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -79.597761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.597761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.597761 (E_RNA) where: Base-Base interactions energy: -28.081 where: short stacking energy: -24.690 Base-Backbone interact. energy: -0.823 local terms energy: -50.693736 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -9.595 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -87.136895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136895 (E_RNA) where: Base-Base interactions energy: -35.362 where: short stacking energy: -35.362 Base-Backbone interact. energy: -0.045 local terms energy: -51.730375 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -232.428382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.428382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.428382 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.250 local terms energy: -75.167844 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -12.367 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -226.318584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.318584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.318584 (E_RNA) where: Base-Base interactions energy: -150.733 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.465 local terms energy: -75.120530 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -218.702758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.702758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.702758 (E_RNA) where: Base-Base interactions energy: -139.539 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.387 local terms energy: -78.776756 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -208.705005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.705005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.705005 (E_RNA) where: Base-Base interactions energy: -140.301 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.315 local terms energy: -68.089116 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -118.303689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.303689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.303689 (E_RNA) where: Base-Base interactions energy: -54.827 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.607 local terms energy: -62.869022 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -6.821 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -162.222043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.222043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.222043 (E_RNA) where: Base-Base interactions energy: -101.109 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.178 local terms energy: -60.934998 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -149.706590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.706590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.706590 (E_RNA) where: Base-Base interactions energy: -84.001 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.039 local terms energy: -65.666358 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -89.669511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.669511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.669511 (E_RNA) where: Base-Base interactions energy: -36.576 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.354 local terms energy: -52.739555 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -7.305 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -84.191801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.191801 (E_RNA) where: Base-Base interactions energy: -32.395 where: short stacking energy: -27.818 Base-Backbone interact. energy: -0.532 local terms energy: -51.264679 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -86.503704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.503704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.503704 (E_RNA) where: Base-Base interactions energy: -38.095 where: short stacking energy: -36.717 Base-Backbone interact. energy: -0.035 local terms energy: -48.374219 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -221.366565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.366565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.366565 (E_RNA) where: Base-Base interactions energy: -158.211 where: short stacking energy: -57.650 Base-Backbone interact. energy: -0.119 local terms energy: -63.036301 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -13.718 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -221.760915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.760915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.760915 (E_RNA) where: Base-Base interactions energy: -152.065 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.003 local terms energy: -69.692360 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -218.712183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.712183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.712183 (E_RNA) where: Base-Base interactions energy: -143.895 where: short stacking energy: -67.206 Base-Backbone interact. energy: -0.002 local terms energy: -74.815349 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -202.435886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.435886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.435886 (E_RNA) where: Base-Base interactions energy: -135.821 where: short stacking energy: -63.084 Base-Backbone interact. energy: -0.011 local terms energy: -66.603441 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -121.648331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.648331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.648331 (E_RNA) where: Base-Base interactions energy: -61.386 where: short stacking energy: -36.415 Base-Backbone interact. energy: -0.163 local terms energy: -60.099507 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -6.862 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: 257 Temperature: 1.150000 Total energy: -144.552168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.552168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.552168 (E_RNA) where: Base-Base interactions energy: -80.346 where: short stacking energy: -45.967 Base-Backbone interact. energy: -0.728 local terms energy: -63.478068 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -10.042 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -134.401148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.401148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.401148 (E_RNA) where: Base-Base interactions energy: -84.380 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.077 local terms energy: -49.944868 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -112.098454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.098454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.098454 (E_RNA) where: Base-Base interactions energy: -53.799 where: short stacking energy: -34.420 Base-Backbone interact. energy: -0.116 local terms energy: -58.183506 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -111.087577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.087577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.087577 (E_RNA) where: Base-Base interactions energy: -61.508 where: short stacking energy: -38.273 Base-Backbone interact. energy: -0.262 local terms energy: -49.317542 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -2.966 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -92.284037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.284037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.284037 (E_RNA) where: Base-Base interactions energy: -42.810 where: short stacking energy: -34.776 Base-Backbone interact. energy: -0.117 local terms energy: -49.357259 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -7.630 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -216.843791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.843791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.843791 (E_RNA) where: Base-Base interactions energy: -146.403 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.084 local terms energy: -70.357655 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -207.832459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.832459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.832459 (E_RNA) where: Base-Base interactions energy: -137.109 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.230 local terms energy: -70.493515 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -214.880789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.880789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.880789 (E_RNA) where: Base-Base interactions energy: -145.344 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.018 local terms energy: -69.518648 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -207.509005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.509005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.509005 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -61.756 Base-Backbone interact. energy: 0.510 local terms energy: -71.135426 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -137.161490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.161490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.161490 (E_RNA) where: Base-Base interactions energy: -76.289 where: short stacking energy: -42.892 Base-Backbone interact. energy: 0.517 local terms energy: -61.389154 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -125.374199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.374199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.374199 (E_RNA) where: Base-Base interactions energy: -61.457 where: short stacking energy: -38.445 Base-Backbone interact. energy: -1.231 local terms energy: -62.687040 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -10.261 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -99.251700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.251700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.251700 (E_RNA) where: Base-Base interactions energy: -49.895 where: short stacking energy: -37.099 Base-Backbone interact. energy: -0.041 local terms energy: -49.315470 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -131.424536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.424536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.424536 (E_RNA) where: Base-Base interactions energy: -76.429 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.156 local terms energy: -54.840095 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -87.778095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.778095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.778095 (E_RNA) where: Base-Base interactions energy: -38.365 where: short stacking energy: -21.388 Base-Backbone interact. energy: 0.378 local terms energy: -49.791049 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -129.894061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.894061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.894061 (E_RNA) where: Base-Base interactions energy: -75.485 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.419 local terms energy: -53.990311 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -8.928 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -220.158919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.158919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158919 (E_RNA) where: Base-Base interactions energy: -149.549 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.091 local terms energy: -70.518948 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -9.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -222.819799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.819799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.819799 (E_RNA) where: Base-Base interactions energy: -146.589 where: short stacking energy: -65.646 Base-Backbone interact. energy: -0.343 local terms energy: -75.887622 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -200.610595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.610595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.610595 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -61.728 Base-Backbone interact. energy: 1.314 local terms energy: -69.712637 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -8.704 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -209.842062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.842062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.842062 (E_RNA) where: Base-Base interactions energy: -143.996 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.127 local terms energy: -65.718926 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -15.621 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -140.435867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.435867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.435867 (E_RNA) where: Base-Base interactions energy: -78.527 where: short stacking energy: -49.268 Base-Backbone interact. energy: -0.006 local terms energy: -61.903507 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -9.752 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -120.569843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.569843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.569843 (E_RNA) where: Base-Base interactions energy: -59.356 where: short stacking energy: -45.476 Base-Backbone interact. energy: -0.176 local terms energy: -61.037731 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -96.820742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.820742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.820742 (E_RNA) where: Base-Base interactions energy: -46.979 where: short stacking energy: -43.365 Base-Backbone interact. energy: -0.537 local terms energy: -49.304405 where: bonds (distance) C4'-P energy: -4.568 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -98.247252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.247252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.247252 (E_RNA) where: Base-Base interactions energy: -52.994 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.209 local terms energy: -45.044654 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -2.423 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -94.013403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.013403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.013403 (E_RNA) where: Base-Base interactions energy: -41.754 where: short stacking energy: -37.227 Base-Backbone interact. energy: 1.533 local terms energy: -53.792810 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -11.767 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -115.209050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.209050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.209050 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -40.495 Base-Backbone interact. energy: -0.304 local terms energy: -44.896899 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -7.624 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -220.016781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.016781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.016781 (E_RNA) where: Base-Base interactions energy: -145.869 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.615 local terms energy: -73.533336 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -225.126128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.126128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.126128 (E_RNA) where: Base-Base interactions energy: -145.006 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.002 local terms energy: -80.117958 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -211.947456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.947456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.947456 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -62.061 Base-Backbone interact. energy: -0.161 local terms energy: -76.156229 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -17.892 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -208.075067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.075067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.075067 (E_RNA) where: Base-Base interactions energy: -138.946 where: short stacking energy: -54.878 Base-Backbone interact. energy: 0.304 local terms energy: -69.432842 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -150.105077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.105077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.105077 (E_RNA) where: Base-Base interactions energy: -91.519 where: short stacking energy: -48.106 Base-Backbone interact. energy: -0.092 local terms energy: -58.494507 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -7.083 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: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -102.066288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.066288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.066288 (E_RNA) where: Base-Base interactions energy: -43.007 where: short stacking energy: -33.513 Base-Backbone interact. energy: -0.663 local terms energy: -58.396744 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -9.782 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -105.046751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.046751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.046751 (E_RNA) where: Base-Base interactions energy: -43.190 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.455 local terms energy: -61.401497 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -103.442420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.442420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.442420 (E_RNA) where: Base-Base interactions energy: -52.896 where: short stacking energy: -29.886 Base-Backbone interact. energy: -0.643 local terms energy: -49.904332 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -90.510276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.510276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.510276 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -30.393 Base-Backbone interact. energy: 0.891 local terms energy: -46.672200 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -7.333 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: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -77.062845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.062845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.062845 (E_RNA) where: Base-Base interactions energy: -34.282 where: short stacking energy: -24.659 Base-Backbone interact. energy: -0.054 local terms energy: -42.727325 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -219.140871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.140871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.140871 (E_RNA) where: Base-Base interactions energy: -157.001 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.346 local terms energy: -61.793878 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -15.494 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -219.815825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.815825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.815825 (E_RNA) where: Base-Base interactions energy: -143.928 where: short stacking energy: -67.425 Base-Backbone interact. energy: -0.022 local terms energy: -75.865751 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -9.953 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -207.132133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.132133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.132133 (E_RNA) where: Base-Base interactions energy: -134.021 where: short stacking energy: -61.307 Base-Backbone interact. energy: -0.123 local terms energy: -72.987753 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -16.339 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: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -205.218276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.218276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.218276 (E_RNA) where: Base-Base interactions energy: -136.601 where: short stacking energy: -60.240 Base-Backbone interact. energy: -0.004 local terms energy: -68.613278 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -163.066656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.066656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.066656 (E_RNA) where: Base-Base interactions energy: -97.451 where: short stacking energy: -58.424 Base-Backbone interact. energy: -0.288 local terms energy: -65.327951 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -107.199498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.199498 (E_RNA) where: Base-Base interactions energy: -46.786 where: short stacking energy: -25.290 Base-Backbone interact. energy: 0.077 local terms energy: -60.490750 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -2.781 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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -92.820437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.820437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.820437 (E_RNA) where: Base-Base interactions energy: -38.516 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.148 local terms energy: -54.156169 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -5.914 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -88.911752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.911752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.911752 (E_RNA) where: Base-Base interactions energy: -35.349 where: short stacking energy: -26.049 Base-Backbone interact. energy: -0.243 local terms energy: -53.320433 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -84.670153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.670153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.670153 (E_RNA) where: Base-Base interactions energy: -36.247 where: short stacking energy: -26.885 Base-Backbone interact. energy: 0.951 local terms energy: -49.373625 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -8.729 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -84.599325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.599325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.599325 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.194 local terms energy: -43.826726 where: bonds (distance) C4'-P energy: -7.802 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -1.108 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -224.576275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.576275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.576275 (E_RNA) where: Base-Base interactions energy: -146.471 where: short stacking energy: -65.559 Base-Backbone interact. energy: -0.416 local terms energy: -77.688712 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -217.888484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.888484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888484 (E_RNA) where: Base-Base interactions energy: -146.694 where: short stacking energy: -64.757 Base-Backbone interact. energy: 2.463 local terms energy: -73.657505 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -210.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.749893 (E_RNA) where: Base-Base interactions energy: -143.309 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.112 local terms energy: -67.328604 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -212.919775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.919775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.919775 (E_RNA) where: Base-Base interactions energy: -140.796 where: short stacking energy: -67.497 Base-Backbone interact. energy: -0.530 local terms energy: -71.594144 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -166.897410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.897410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.897410 (E_RNA) where: Base-Base interactions energy: -94.948 where: short stacking energy: -56.325 Base-Backbone interact. energy: -0.004 local terms energy: -71.945544 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -7.538 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -96.061484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.061484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.061484 (E_RNA) where: Base-Base interactions energy: -43.660 where: short stacking energy: -43.464 Base-Backbone interact. energy: -0.146 local terms energy: -52.255122 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -9.076 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -91.792201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.792201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.792201 (E_RNA) where: Base-Base interactions energy: -39.930 where: short stacking energy: -37.069 Base-Backbone interact. energy: -0.278 local terms energy: -51.584123 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -90.888415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.888415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.888415 (E_RNA) where: Base-Base interactions energy: -36.480 where: short stacking energy: -29.675 Base-Backbone interact. energy: -0.276 local terms energy: -54.132060 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -10.906 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -83.230131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.230131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.230131 (E_RNA) where: Base-Base interactions energy: -32.657 where: short stacking energy: -22.669 Base-Backbone interact. energy: -0.157 local terms energy: -50.415267 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -81.635344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.635344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.635344 (E_RNA) where: Base-Base interactions energy: -29.970 where: short stacking energy: -27.295 Base-Backbone interact. energy: -0.256 local terms energy: -51.408598 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -12.175 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: 263 Temperature: 0.900000 Total energy: -225.228245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.228245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.228245 (E_RNA) where: Base-Base interactions energy: -141.217 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.707 local terms energy: -83.304531 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.817 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -216.919170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.919170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.919170 (E_RNA) where: Base-Base interactions energy: -149.374 where: short stacking energy: -63.947 Base-Backbone interact. energy: -0.875 local terms energy: -66.670443 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -214.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.897784 (E_RNA) where: Base-Base interactions energy: -138.610 where: short stacking energy: -60.740 Base-Backbone interact. energy: 0.618 local terms energy: -76.905494 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.211 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -215.626761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.626761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.626761 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.056 local terms energy: -69.853524 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -178.782129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.782129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.782129 (E_RNA) where: Base-Base interactions energy: -120.733 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.189 local terms energy: -57.859885 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -11.700 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: 263 Temperature: 1.150000 Total energy: -131.628558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.628558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.628558 (E_RNA) where: Base-Base interactions energy: -76.781 where: short stacking energy: -38.049 Base-Backbone interact. energy: 0.322 local terms energy: -55.169879 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -10.831 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -109.068651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.068651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.068651 (E_RNA) where: Base-Base interactions energy: -45.620 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.168 local terms energy: -63.280298 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.376 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -92.891946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.891946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.891946 (E_RNA) where: Base-Base interactions energy: -36.097 where: short stacking energy: -29.140 Base-Backbone interact. energy: 0.413 local terms energy: -57.207911 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -94.656513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.656513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.656513 (E_RNA) where: Base-Base interactions energy: -46.819 where: short stacking energy: -46.819 Base-Backbone interact. energy: -0.145 local terms energy: -47.691901 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -0.556 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -76.106842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.106842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.106842 (E_RNA) where: Base-Base interactions energy: -21.051 where: short stacking energy: -15.601 Base-Backbone interact. energy: -0.309 local terms energy: -54.747403 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -14.301 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: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -222.933055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.933055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.933055 (E_RNA) where: Base-Base interactions energy: -151.710 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.160 local terms energy: -71.063559 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -16.112 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -215.350310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.350310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.350310 (E_RNA) where: Base-Base interactions energy: -140.995 where: short stacking energy: -64.060 Base-Backbone interact. energy: -0.657 local terms energy: -73.698327 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -213.980959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.980959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.980959 (E_RNA) where: Base-Base interactions energy: -140.749 where: short stacking energy: -64.205 Base-Backbone interact. energy: -0.006 local terms energy: -73.226375 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -210.356159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.356159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.356159 (E_RNA) where: Base-Base interactions energy: -137.391 where: short stacking energy: -61.462 Base-Backbone interact. energy: -0.118 local terms energy: -72.846651 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -181.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.554099 (E_RNA) where: Base-Base interactions energy: -120.914 where: short stacking energy: -51.136 Base-Backbone interact. energy: -0.463 local terms energy: -60.176982 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -132.261552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.261552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.261552 (E_RNA) where: Base-Base interactions energy: -73.732 where: short stacking energy: -34.707 Base-Backbone interact. energy: -1.678 local terms energy: -56.851378 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -99.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.308341 (E_RNA) where: Base-Base interactions energy: -44.786 where: short stacking energy: -41.220 Base-Backbone interact. energy: -0.218 local terms energy: -54.304492 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -134.326906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.326906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.326906 (E_RNA) where: Base-Base interactions energy: -83.363 where: short stacking energy: -45.188 Base-Backbone interact. energy: 1.496 local terms energy: -52.459388 where: bonds (distance) C4'-P energy: -7.280 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -9.594 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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -83.968955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.968955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.968955 (E_RNA) where: Base-Base interactions energy: -34.641 where: short stacking energy: -28.903 Base-Backbone interact. energy: -0.110 local terms energy: -49.218343 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -11.513 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -80.919991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.919991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.919991 (E_RNA) where: Base-Base interactions energy: -36.338 where: short stacking energy: -22.189 Base-Backbone interact. energy: 2.265 local terms energy: -46.847397 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -215.242454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.242454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.242454 (E_RNA) where: Base-Base interactions energy: -143.265 where: short stacking energy: -58.186 Base-Backbone interact. energy: 0.168 local terms energy: -72.145437 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -211.432995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.432995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.432995 (E_RNA) where: Base-Base interactions energy: -136.048 where: short stacking energy: -61.482 Base-Backbone interact. energy: -0.692 local terms energy: -74.692914 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -211.464561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.464561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.464561 (E_RNA) where: Base-Base interactions energy: -137.804 where: short stacking energy: -60.646 Base-Backbone interact. energy: 0.119 local terms energy: -73.779774 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -215.448098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.448098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.448098 (E_RNA) where: Base-Base interactions energy: -137.704 where: short stacking energy: -70.819 Base-Backbone interact. energy: -0.045 local terms energy: -77.699292 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -22.214 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -178.997841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.997841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.997841 (E_RNA) where: Base-Base interactions energy: -110.676 where: short stacking energy: -53.273 Base-Backbone interact. energy: -0.554 local terms energy: -67.767605 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -13.279 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: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -129.733768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.733768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.733768 (E_RNA) where: Base-Base interactions energy: -69.290 where: short stacking energy: -34.585 Base-Backbone interact. energy: -0.072 local terms energy: -60.371611 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -92.884387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.884387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.884387 (E_RNA) where: Base-Base interactions energy: -45.715 where: short stacking energy: -26.616 Base-Backbone interact. energy: 0.632 local terms energy: -47.801178 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -7.926 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -132.039664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.039664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.039664 (E_RNA) where: Base-Base interactions energy: -79.952 where: short stacking energy: -47.084 Base-Backbone interact. energy: 0.239 local terms energy: -52.326358 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -84.247288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.247288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.247288 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -32.061 Base-Backbone interact. energy: -0.061 local terms energy: -43.414508 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -6.040 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -3.370 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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -75.026310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.026310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.026310 (E_RNA) where: Base-Base interactions energy: -25.996 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.132 local terms energy: -48.898453 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -7.153 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -220.526334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.526334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.526334 (E_RNA) where: Base-Base interactions energy: -148.435 where: short stacking energy: -68.644 Base-Backbone interact. energy: -0.068 local terms energy: -72.023382 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -218.551397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.551397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.551397 (E_RNA) where: Base-Base interactions energy: -149.246 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.111 local terms energy: -69.194362 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -226.379032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.379032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.379032 (E_RNA) where: Base-Base interactions energy: -149.258 where: short stacking energy: -76.459 Base-Backbone interact. energy: 2.008 local terms energy: -79.128279 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -202.521036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.521036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.521036 (E_RNA) where: Base-Base interactions energy: -134.852 where: short stacking energy: -52.822 Base-Backbone interact. energy: -0.575 local terms energy: -67.093649 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -123.152172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.152172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.152172 (E_RNA) where: Base-Base interactions energy: -68.672 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.502 local terms energy: -53.978763 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -159.815447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.815447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.815447 (E_RNA) where: Base-Base interactions energy: -101.869 where: short stacking energy: -52.677 Base-Backbone interact. energy: -1.355 local terms energy: -56.590729 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -139.966912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.966912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.966912 (E_RNA) where: Base-Base interactions energy: -79.931 where: short stacking energy: -48.991 Base-Backbone interact. energy: -0.488 local terms energy: -59.547577 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -9.710 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -99.094398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.094398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.094398 (E_RNA) where: Base-Base interactions energy: -44.338 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.140 local terms energy: -54.615855 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -88.637711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.637711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.637711 (E_RNA) where: Base-Base interactions energy: -35.221 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.169 local terms energy: -53.248352 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -1.596 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -76.661909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.661909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.661909 (E_RNA) where: Base-Base interactions energy: -33.584 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.026 local terms energy: -43.052172 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -6.431 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -215.369968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.369968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.369968 (E_RNA) where: Base-Base interactions energy: -141.436 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.466 local terms energy: -73.468312 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -218.789519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.789519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.789519 (E_RNA) where: Base-Base interactions energy: -143.066 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.016 local terms energy: -75.707036 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -214.993253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.993253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.993253 (E_RNA) where: Base-Base interactions energy: -142.938 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.197 local terms energy: -71.857684 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -202.508010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.508010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.508010 (E_RNA) where: Base-Base interactions energy: -144.411 where: short stacking energy: -63.595 Base-Backbone interact. energy: -0.109 local terms energy: -57.988329 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -9.762 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -171.572738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.572738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.572738 (E_RNA) where: Base-Base interactions energy: -102.414 where: short stacking energy: -47.127 Base-Backbone interact. energy: -0.651 local terms energy: -68.507620 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -142.964979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.964979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.964979 (E_RNA) where: Base-Base interactions energy: -82.821 where: short stacking energy: -41.500 Base-Backbone interact. energy: -0.253 local terms energy: -59.891103 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -135.357377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.357377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.357377 (E_RNA) where: Base-Base interactions energy: -80.374 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.005 local terms energy: -54.978436 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -97.517746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.517746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.517746 (E_RNA) where: Base-Base interactions energy: -37.167 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.036 local terms energy: -60.314998 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -94.205799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.205799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.205799 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -32.332 Base-Backbone interact. energy: 1.546 local terms energy: -58.968011 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -112.021873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.021873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.021873 (E_RNA) where: Base-Base interactions energy: -58.308 where: short stacking energy: -42.728 Base-Backbone interact. energy: 0.184 local terms energy: -53.897955 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -220.697562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.697562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.697562 (E_RNA) where: Base-Base interactions energy: -145.026 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.099 local terms energy: -75.572415 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -222.351882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351882 (E_RNA) where: Base-Base interactions energy: -145.029 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.078 local terms energy: -77.244908 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -194.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.791725 (E_RNA) where: Base-Base interactions energy: -129.669 where: short stacking energy: -53.183 Base-Backbone interact. energy: -0.230 local terms energy: -64.892757 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -9.544 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: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -211.896091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.896091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.896091 (E_RNA) where: Base-Base interactions energy: -144.733 where: short stacking energy: -61.181 Base-Backbone interact. energy: -0.160 local terms energy: -67.002338 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -15.711 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -188.712079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.712079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.712079 (E_RNA) where: Base-Base interactions energy: -126.204 where: short stacking energy: -47.828 Base-Backbone interact. energy: -0.606 local terms energy: -61.902085 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -12.158 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -152.163146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.163146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.163146 (E_RNA) where: Base-Base interactions energy: -92.125 where: short stacking energy: -48.280 Base-Backbone interact. energy: -0.609 local terms energy: -59.429288 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -7.322 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -92.885252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.885252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.885252 (E_RNA) where: Base-Base interactions energy: -41.449 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.019 local terms energy: -51.417166 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -128.327425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.327425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.327425 (E_RNA) where: Base-Base interactions energy: -63.831 where: short stacking energy: -28.659 Base-Backbone interact. energy: -0.498 local terms energy: -63.997744 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -8.983 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -101.070870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.070870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.070870 (E_RNA) where: Base-Base interactions energy: -59.791 where: short stacking energy: -33.107 Base-Backbone interact. energy: 0.107 local terms energy: -41.387026 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -10.204 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: 1.764 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -81.678183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.678183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.678183 (E_RNA) where: Base-Base interactions energy: -32.649 where: short stacking energy: -32.219 Base-Backbone interact. energy: -0.468 local terms energy: -48.560808 where: bonds (distance) C4'-P energy: -8.124 bonds (distance) P-C4' energy: -10.790 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -219.458690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.458690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.458690 (E_RNA) where: Base-Base interactions energy: -147.082 where: short stacking energy: -63.120 Base-Backbone interact. energy: 1.366 local terms energy: -73.742918 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -202.066548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.066548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.066548 (E_RNA) where: Base-Base interactions energy: -134.751 where: short stacking energy: -51.880 Base-Backbone interact. energy: 0.146 local terms energy: -67.461138 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -223.633895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.633895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.633895 (E_RNA) where: Base-Base interactions energy: -146.272 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.830 local terms energy: -76.531594 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -203.117457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.117457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.117457 (E_RNA) where: Base-Base interactions energy: -132.404 where: short stacking energy: -65.810 Base-Backbone interact. energy: 0.017 local terms energy: -70.731038 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -16.143 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -209.017023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.017023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.017023 (E_RNA) where: Base-Base interactions energy: -138.138 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.724 local terms energy: -70.154940 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -15.630 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: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -159.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.420567 (E_RNA) where: Base-Base interactions energy: -104.266 where: short stacking energy: -50.055 Base-Backbone interact. energy: -0.182 local terms energy: -54.972544 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -4.739 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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -105.275813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.275813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.275813 (E_RNA) where: Base-Base interactions energy: -39.534 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.209 local terms energy: -65.533124 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -133.385633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.385633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.385633 (E_RNA) where: Base-Base interactions energy: -79.310 where: short stacking energy: -49.768 Base-Backbone interact. energy: -0.672 local terms energy: -53.403512 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -79.627711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.627711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.627711 (E_RNA) where: Base-Base interactions energy: -24.957 where: short stacking energy: -24.957 Base-Backbone interact. energy: 0.519 local terms energy: -55.189881 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -7.413 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -84.265518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.265518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.265518 (E_RNA) where: Base-Base interactions energy: -30.504 where: short stacking energy: -18.867 Base-Backbone interact. energy: -0.268 local terms energy: -53.492893 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -4.616 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: 270 Temperature: 0.900000 Total energy: -221.969657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.969657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.969657 (E_RNA) where: Base-Base interactions energy: -151.202 where: short stacking energy: -65.590 Base-Backbone interact. energy: -0.105 local terms energy: -70.662922 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -198.853482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.853482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.853482 (E_RNA) where: Base-Base interactions energy: -129.717 where: short stacking energy: -54.038 Base-Backbone interact. energy: -0.922 local terms energy: -68.214243 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -182.724747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.724747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.724747 (E_RNA) where: Base-Base interactions energy: -114.766 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.674 local terms energy: -67.284844 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -11.626 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -205.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911472 (E_RNA) where: Base-Base interactions energy: -140.544 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.136 local terms energy: -65.231457 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -207.370792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.370792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.370792 (E_RNA) where: Base-Base interactions energy: -138.065 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.195 local terms energy: -69.110414 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -146.531385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.531385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.531385 (E_RNA) where: Base-Base interactions energy: -86.647 where: short stacking energy: -36.744 Base-Backbone interact. energy: 0.318 local terms energy: -60.202309 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -108.907387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.907387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.907387 (E_RNA) where: Base-Base interactions energy: -62.457 where: short stacking energy: -28.002 Base-Backbone interact. energy: -0.921 local terms energy: -45.529872 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -2.590 tors. eta vs tors. theta energy: 0.497 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -87.976381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.976381 (E_RNA) where: Base-Base interactions energy: -37.998 where: short stacking energy: -21.803 Base-Backbone interact. energy: -0.700 local terms energy: -49.278268 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -85.757721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.757721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.757721 (E_RNA) where: Base-Base interactions energy: -38.019 where: short stacking energy: -31.855 Base-Backbone interact. energy: -0.235 local terms energy: -47.503854 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -8.351 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -84.001868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.001868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.001868 (E_RNA) where: Base-Base interactions energy: -43.270 where: short stacking energy: -20.130 Base-Backbone interact. energy: 0.756 local terms energy: -41.487245 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -6.923 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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -224.164165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.164165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.164165 (E_RNA) where: Base-Base interactions energy: -147.756 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.152 local terms energy: -76.255801 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -212.879014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.879014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.879014 (E_RNA) where: Base-Base interactions energy: -139.696 where: short stacking energy: -58.821 Base-Backbone interact. energy: -0.006 local terms energy: -73.176644 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -174.467973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.467973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.467973 (E_RNA) where: Base-Base interactions energy: -103.539 where: short stacking energy: -51.710 Base-Backbone interact. energy: -0.139 local terms energy: -70.789585 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -12.403 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: 271 Temperature: 1.050000 Total energy: -200.128402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.128402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.128402 (E_RNA) where: Base-Base interactions energy: -134.468 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.150 local terms energy: -65.510717 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -197.798386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.798386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.798386 (E_RNA) where: Base-Base interactions energy: -131.657 where: short stacking energy: -62.948 Base-Backbone interact. energy: 1.217 local terms energy: -67.358306 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -15.546 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: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -137.160279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.160279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.160279 (E_RNA) where: Base-Base interactions energy: -90.536 where: short stacking energy: -45.628 Base-Backbone interact. energy: -0.142 local terms energy: -46.481324 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -5.717 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -93.257981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.257981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.257981 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -39.685 Base-Backbone interact. energy: -0.055 local terms energy: -50.857770 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -87.123904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.123904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.123904 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -31.867 Base-Backbone interact. energy: -0.131 local terms energy: -47.097240 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -79.926665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.926665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.926665 (E_RNA) where: Base-Base interactions energy: -35.062 where: short stacking energy: -32.450 Base-Backbone interact. energy: -0.201 local terms energy: -44.663158 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -8.047 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -96.378776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.378776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.378776 (E_RNA) where: Base-Base interactions energy: -41.618 where: short stacking energy: -18.441 Base-Backbone interact. energy: -0.043 local terms energy: -54.717338 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -10.105 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -219.522657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.522657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.522657 (E_RNA) where: Base-Base interactions energy: -149.414 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.001 local terms energy: -70.107394 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -215.592151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.592151 (E_RNA) where: Base-Base interactions energy: -137.490 where: short stacking energy: -65.310 Base-Backbone interact. energy: -0.029 local terms energy: -78.072488 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -19.024 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: 272 Temperature: 1.000000 Total energy: -210.422854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.422854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.422854 (E_RNA) where: Base-Base interactions energy: -142.430 where: short stacking energy: -63.488 Base-Backbone interact. energy: 0.099 local terms energy: -68.091432 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -17.479 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -189.230712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.230712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.230712 (E_RNA) where: Base-Base interactions energy: -127.840 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.981 local terms energy: -60.410123 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -177.801255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.801255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.801255 (E_RNA) where: Base-Base interactions energy: -108.553 where: short stacking energy: -54.772 Base-Backbone interact. energy: -0.739 local terms energy: -68.509694 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -14.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -129.554205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.554205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.554205 (E_RNA) where: Base-Base interactions energy: -82.703 where: short stacking energy: -46.452 Base-Backbone interact. energy: -0.236 local terms energy: -46.614962 where: bonds (distance) C4'-P energy: -8.237 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -92.146841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.146841 (E_RNA) where: Base-Base interactions energy: -38.826 where: short stacking energy: -34.788 Base-Backbone interact. energy: -0.424 local terms energy: -52.896324 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -11.079 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -104.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.128033 (E_RNA) where: Base-Base interactions energy: -61.459 where: short stacking energy: -31.290 Base-Backbone interact. energy: -0.729 local terms energy: -41.940171 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -10.297 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -74.696869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.696869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.696869 (E_RNA) where: Base-Base interactions energy: -28.375 where: short stacking energy: -15.657 Base-Backbone interact. energy: -1.315 local terms energy: -45.006803 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -75.161065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.161065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.161065 (E_RNA) where: Base-Base interactions energy: -29.395 where: short stacking energy: -26.769 Base-Backbone interact. energy: -0.356 local terms energy: -45.409378 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -6.875 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -225.137873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.137873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.137873 (E_RNA) where: Base-Base interactions energy: -154.672 where: short stacking energy: -64.985 Base-Backbone interact. energy: -0.063 local terms energy: -70.402781 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -15.708 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -221.020666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.020666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.020666 (E_RNA) where: Base-Base interactions energy: -147.462 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.076 local terms energy: -73.482055 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -17.512 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: 273 Temperature: 1.000000 Total energy: -209.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.581634 (E_RNA) where: Base-Base interactions energy: -139.594 where: short stacking energy: -60.161 Base-Backbone interact. energy: -0.002 local terms energy: -69.985924 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -206.289713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.289713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.289713 (E_RNA) where: Base-Base interactions energy: -136.344 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.652 local terms energy: -69.293448 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -13.848 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -167.059710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.059710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.059710 (E_RNA) where: Base-Base interactions energy: -96.555 where: short stacking energy: -53.697 Base-Backbone interact. energy: 0.059 local terms energy: -70.563393 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -14.183 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: 273 Temperature: 1.150000 Total energy: -154.311895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.311895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.311895 (E_RNA) where: Base-Base interactions energy: -96.413 where: short stacking energy: -52.847 Base-Backbone interact. energy: -0.733 local terms energy: -57.165875 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -115.785071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.785071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.785071 (E_RNA) where: Base-Base interactions energy: -58.651 where: short stacking energy: -29.775 Base-Backbone interact. energy: -0.280 local terms energy: -56.854202 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -7.020 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -88.360170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.360170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.360170 (E_RNA) where: Base-Base interactions energy: -46.582 where: short stacking energy: -32.409 Base-Backbone interact. energy: -0.244 local terms energy: -41.534381 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -5.083 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -96.115414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.115414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.115414 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -27.992 Base-Backbone interact. energy: -0.164 local terms energy: -57.375635 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -6.375 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -87.202731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.202731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.202731 (E_RNA) where: Base-Base interactions energy: -26.621 where: short stacking energy: -26.621 Base-Backbone interact. energy: 2.115 local terms energy: -62.697029 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -6.363 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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -221.655562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.655562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.655562 (E_RNA) where: Base-Base interactions energy: -147.196 where: short stacking energy: -59.634 Base-Backbone interact. energy: -0.624 local terms energy: -73.836163 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -220.994119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.994119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.994119 (E_RNA) where: Base-Base interactions energy: -155.331 where: short stacking energy: -70.223 Base-Backbone interact. energy: 0.299 local terms energy: -65.962180 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -203.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.528046 (E_RNA) where: Base-Base interactions energy: -131.685 where: short stacking energy: -53.328 Base-Backbone interact. energy: -0.952 local terms energy: -70.890209 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -18.812 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -208.327778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.327778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.327778 (E_RNA) where: Base-Base interactions energy: -131.329 where: short stacking energy: -57.536 Base-Backbone interact. energy: -0.121 local terms energy: -76.878228 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -11.729 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -166.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.951020 (E_RNA) where: Base-Base interactions energy: -106.981 where: short stacking energy: -39.312 Base-Backbone interact. energy: 0.155 local terms energy: -60.125074 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -141.744949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.744949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.744949 (E_RNA) where: Base-Base interactions energy: -78.548 where: short stacking energy: -38.782 Base-Backbone interact. energy: -0.344 local terms energy: -62.852671 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -9.077 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -107.176818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.176818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.176818 (E_RNA) where: Base-Base interactions energy: -46.785 where: short stacking energy: -36.186 Base-Backbone interact. energy: -0.339 local terms energy: -60.052867 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -85.171605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.171605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.171605 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -33.588 Base-Backbone interact. energy: -0.101 local terms energy: -50.564679 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -1.583 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -100.866323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.866323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.866323 (E_RNA) where: Base-Base interactions energy: -44.386 where: short stacking energy: -31.630 Base-Backbone interact. energy: -0.138 local terms energy: -56.342184 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -9.956 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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -90.952584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.952584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.952584 (E_RNA) where: Base-Base interactions energy: -34.536 where: short stacking energy: -34.536 Base-Backbone interact. energy: -0.022 local terms energy: -56.394186 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -5.682 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -222.619906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.619906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.619906 (E_RNA) where: Base-Base interactions energy: -148.135 where: short stacking energy: -61.982 Base-Backbone interact. energy: -0.093 local terms energy: -74.391698 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.987 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -223.370477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.370477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.370477 (E_RNA) where: Base-Base interactions energy: -148.800 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.001 local terms energy: -74.569970 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -9.161 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: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -212.380343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.380343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.380343 (E_RNA) where: Base-Base interactions energy: -137.925 where: short stacking energy: -62.017 Base-Backbone interact. energy: -0.075 local terms energy: -74.379684 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -207.722655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.722655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.722655 (E_RNA) where: Base-Base interactions energy: -141.940 where: short stacking energy: -61.854 Base-Backbone interact. energy: -0.464 local terms energy: -65.319021 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -13.137 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -202.334865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.334865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.334865 (E_RNA) where: Base-Base interactions energy: -135.571 where: short stacking energy: -59.726 Base-Backbone interact. energy: -0.555 local terms energy: -66.209203 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -147.212038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.212038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.212038 (E_RNA) where: Base-Base interactions energy: -87.170 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.045 local terms energy: -59.996912 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -3.117 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -90.986947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.986947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.986947 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -32.754 Base-Backbone interact. energy: -0.225 local terms energy: -52.248116 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -5.932 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -90.528380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.528380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.528380 (E_RNA) where: Base-Base interactions energy: -39.549 where: short stacking energy: -23.034 Base-Backbone interact. energy: -1.185 local terms energy: -49.793633 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -85.230826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.230826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.230826 (E_RNA) where: Base-Base interactions energy: -35.747 where: short stacking energy: -25.072 Base-Backbone interact. energy: 1.079 local terms energy: -50.562705 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -98.181916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.181916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.181916 (E_RNA) where: Base-Base interactions energy: -46.409 where: short stacking energy: -31.990 Base-Backbone interact. energy: -0.004 local terms energy: -51.768828 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -222.799038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.799038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.799038 (E_RNA) where: Base-Base interactions energy: -149.949 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.082 local terms energy: -72.768056 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -215.294367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.294367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.294367 (E_RNA) where: Base-Base interactions energy: -142.216 where: short stacking energy: -59.957 Base-Backbone interact. energy: 0.215 local terms energy: -73.293727 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -204.788619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.788619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.788619 (E_RNA) where: Base-Base interactions energy: -129.874 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.593 local terms energy: -74.321946 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -16.695 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -199.613472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.613472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.613472 (E_RNA) where: Base-Base interactions energy: -143.215 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.040 local terms energy: -56.357901 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -197.371868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.371868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.371868 (E_RNA) where: Base-Base interactions energy: -133.376 where: short stacking energy: -55.491 Base-Backbone interact. energy: -0.479 local terms energy: -63.517261 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -12.310 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -143.254491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.254491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.254491 (E_RNA) where: Base-Base interactions energy: -86.698 where: short stacking energy: -57.894 Base-Backbone interact. energy: -0.014 local terms energy: -56.542724 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -154.535176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.535176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.535176 (E_RNA) where: Base-Base interactions energy: -89.993 where: short stacking energy: -50.924 Base-Backbone interact. energy: -0.017 local terms energy: -64.525540 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -93.454067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.454067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.454067 (E_RNA) where: Base-Base interactions energy: -36.154 where: short stacking energy: -36.154 Base-Backbone interact. energy: -0.343 local terms energy: -56.957440 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -89.613103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.613103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.613103 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -25.211 Base-Backbone interact. energy: -0.476 local terms energy: -46.530286 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -7.796 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -88.242709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.242709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.242709 (E_RNA) where: Base-Base interactions energy: -30.332 where: short stacking energy: -18.402 Base-Backbone interact. energy: 0.019 local terms energy: -57.930107 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -219.265020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.265020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.265020 (E_RNA) where: Base-Base interactions energy: -150.517 where: short stacking energy: -69.292 Base-Backbone interact. energy: -0.000 local terms energy: -68.747791 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -213.174899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.174899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.174899 (E_RNA) where: Base-Base interactions energy: -134.997 where: short stacking energy: -64.129 Base-Backbone interact. energy: -0.138 local terms energy: -78.039874 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -206.171839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.171839 (E_RNA) where: Base-Base interactions energy: -135.144 where: short stacking energy: -60.912 Base-Backbone interact. energy: -0.145 local terms energy: -70.883437 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -198.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.801867 (E_RNA) where: Base-Base interactions energy: -131.354 where: short stacking energy: -53.827 Base-Backbone interact. energy: -0.009 local terms energy: -67.439208 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -200.188749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.188749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.188749 (E_RNA) where: Base-Base interactions energy: -135.580 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.122 local terms energy: -64.487038 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -147.680617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.680617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.680617 (E_RNA) where: Base-Base interactions energy: -80.700 where: short stacking energy: -44.958 Base-Backbone interact. energy: -0.111 local terms energy: -66.869590 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -11.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -91.014588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.014588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.014588 (E_RNA) where: Base-Base interactions energy: -33.658 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.176 local terms energy: -57.180996 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -100.807122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.807122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.807122 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.146 local terms energy: -66.246297 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -76.393413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.393413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.393413 (E_RNA) where: Base-Base interactions energy: -27.637 where: short stacking energy: -25.353 Base-Backbone interact. energy: -1.245 local terms energy: -47.512070 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -10.055 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -74.704595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.704595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.704595 (E_RNA) where: Base-Base interactions energy: -24.803 where: short stacking energy: -24.803 Base-Backbone interact. energy: -1.182 local terms energy: -48.719193 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -219.355743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.355743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.355743 (E_RNA) where: Base-Base interactions energy: -140.962 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.005 local terms energy: -78.388865 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.469 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -207.836361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.836361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.836361 (E_RNA) where: Base-Base interactions energy: -136.504 where: short stacking energy: -62.672 Base-Backbone interact. energy: 0.797 local terms energy: -72.129284 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -10.322 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -205.586009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.586009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.586009 (E_RNA) where: Base-Base interactions energy: -138.707 where: short stacking energy: -57.523 Base-Backbone interact. energy: -0.005 local terms energy: -66.873912 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -211.813653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.813653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.813653 (E_RNA) where: Base-Base interactions energy: -143.417 where: short stacking energy: -64.836 Base-Backbone interact. energy: -0.539 local terms energy: -67.857645 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -15.343 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -197.819355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.819355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.819355 (E_RNA) where: Base-Base interactions energy: -124.890 where: short stacking energy: -56.000 Base-Backbone interact. energy: -0.125 local terms energy: -72.805077 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -8.510 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -147.864903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.864903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.864903 (E_RNA) where: Base-Base interactions energy: -83.216 where: short stacking energy: -48.080 Base-Backbone interact. energy: -0.032 local terms energy: -64.617311 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -112.230226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.230226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.230226 (E_RNA) where: Base-Base interactions energy: -48.495 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.171 local terms energy: -63.563563 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -103.722950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.722950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.722950 (E_RNA) where: Base-Base interactions energy: -43.840 where: short stacking energy: -43.840 Base-Backbone interact. energy: -0.100 local terms energy: -59.783427 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -90.329626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.329626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.329626 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -31.534 Base-Backbone interact. energy: -0.112 local terms energy: -49.759367 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -74.246014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.246014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.246014 (E_RNA) where: Base-Base interactions energy: -24.376 where: short stacking energy: -24.376 Base-Backbone interact. energy: -0.201 local terms energy: -49.668521 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -215.234928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.234928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.234928 (E_RNA) where: Base-Base interactions energy: -138.555 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.022 local terms energy: -76.658044 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -200.948026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.948026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.948026 (E_RNA) where: Base-Base interactions energy: -132.972 where: short stacking energy: -53.554 Base-Backbone interact. energy: -0.004 local terms energy: -67.972438 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -13.798 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -206.132776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.132776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.132776 (E_RNA) where: Base-Base interactions energy: -139.266 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.001 local terms energy: -66.865064 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -212.926561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.926561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.926561 (E_RNA) where: Base-Base interactions energy: -149.250 where: short stacking energy: -61.860 Base-Backbone interact. energy: -0.495 local terms energy: -63.181130 where: bonds (distance) C4'-P energy: -7.815 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -201.596442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.596442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.596442 (E_RNA) where: Base-Base interactions energy: -137.020 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.002 local terms energy: -64.575168 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -143.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.599941 (E_RNA) where: Base-Base interactions energy: -77.250 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.037 local terms energy: -66.313053 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -98.898526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.898526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.898526 (E_RNA) where: Base-Base interactions energy: -46.337 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.387 local terms energy: -52.173912 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -83.813237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.813237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.813237 (E_RNA) where: Base-Base interactions energy: -36.222 where: short stacking energy: -36.222 Base-Backbone interact. energy: -0.176 local terms energy: -47.415265 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -86.320176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.320176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.320176 (E_RNA) where: Base-Base interactions energy: -36.660 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.011 local terms energy: -49.649599 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -8.134 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -81.027752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.027752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.027752 (E_RNA) where: Base-Base interactions energy: -28.333 where: short stacking energy: -26.689 Base-Backbone interact. energy: 0.710 local terms energy: -53.405269 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -5.764 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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -215.537770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.537770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.537770 (E_RNA) where: Base-Base interactions energy: -137.687 where: short stacking energy: -55.214 Base-Backbone interact. energy: 0.172 local terms energy: -78.023047 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -209.253269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.253269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.253269 (E_RNA) where: Base-Base interactions energy: -136.789 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.408 local terms energy: -72.055740 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -218.839675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.839675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.839675 (E_RNA) where: Base-Base interactions energy: -154.251 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.049 local terms energy: -64.539970 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -9.549 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -206.765239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.765239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.765239 (E_RNA) where: Base-Base interactions energy: -131.002 where: short stacking energy: -57.682 Base-Backbone interact. energy: -0.030 local terms energy: -75.732545 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -198.819494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.819494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.819494 (E_RNA) where: Base-Base interactions energy: -130.967 where: short stacking energy: -58.970 Base-Backbone interact. energy: 1.243 local terms energy: -69.095421 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -8.075 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -153.236386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.236386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.236386 (E_RNA) where: Base-Base interactions energy: -95.127 where: short stacking energy: -53.642 Base-Backbone interact. energy: -0.000 local terms energy: -58.109028 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -3.660 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -97.584053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.584053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.584053 (E_RNA) where: Base-Base interactions energy: -50.449 where: short stacking energy: -25.260 Base-Backbone interact. energy: -1.069 local terms energy: -46.066082 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -7.426 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -91.707045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.707045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.707045 (E_RNA) where: Base-Base interactions energy: -39.024 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.313 local terms energy: -52.369861 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -82.198727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.198727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.198727 (E_RNA) where: Base-Base interactions energy: -30.281 where: short stacking energy: -25.855 Base-Backbone interact. energy: -0.326 local terms energy: -51.591081 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.295 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -90.333858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.333858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.333858 (E_RNA) where: Base-Base interactions energy: -40.139 where: short stacking energy: -29.280 Base-Backbone interact. energy: -0.103 local terms energy: -50.091388 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -2.031 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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -223.924315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.924315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.924315 (E_RNA) where: Base-Base interactions energy: -144.850 where: short stacking energy: -67.860 Base-Backbone interact. energy: -0.217 local terms energy: -78.857743 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -20.555 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -220.867197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.867197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.867197 (E_RNA) where: Base-Base interactions energy: -146.880 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.006 local terms energy: -73.981041 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -212.385187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.385187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.385187 (E_RNA) where: Base-Base interactions energy: -143.756 where: short stacking energy: -63.779 Base-Backbone interact. energy: -0.611 local terms energy: -68.018595 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -17.674 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: 281 Temperature: 1.050000 Total energy: -202.984750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.984750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.984750 (E_RNA) where: Base-Base interactions energy: -137.603 where: short stacking energy: -57.483 Base-Backbone interact. energy: -0.080 local terms energy: -65.301440 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.866 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -206.376287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.376287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.376287 (E_RNA) where: Base-Base interactions energy: -140.004 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.249 local terms energy: -66.124003 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -10.709 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -153.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.740272 (E_RNA) where: Base-Base interactions energy: -98.921 where: short stacking energy: -55.937 Base-Backbone interact. energy: -0.053 local terms energy: -54.766231 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -91.272857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272857 (E_RNA) where: Base-Base interactions energy: -39.396 where: short stacking energy: -24.054 Base-Backbone interact. energy: -0.421 local terms energy: -51.455814 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -10.305 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -81.509193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.509193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.509193 (E_RNA) where: Base-Base interactions energy: -26.741 where: short stacking energy: -17.803 Base-Backbone interact. energy: -0.358 local terms energy: -54.409772 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -90.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.679379 (E_RNA) where: Base-Base interactions energy: -35.792 where: short stacking energy: -34.361 Base-Backbone interact. energy: 0.147 local terms energy: -55.033969 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -93.194807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.194807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.194807 (E_RNA) where: Base-Base interactions energy: -29.591 where: short stacking energy: -29.495 Base-Backbone interact. energy: -0.096 local terms energy: -63.507573 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -215.297601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.297601 (E_RNA) where: Base-Base interactions energy: -150.476 where: short stacking energy: -65.868 Base-Backbone interact. energy: -0.002 local terms energy: -64.819364 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -216.691863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.691863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.691863 (E_RNA) where: Base-Base interactions energy: -143.433 where: short stacking energy: -62.939 Base-Backbone interact. energy: -0.703 local terms energy: -72.555476 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -205.190855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.190855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.190855 (E_RNA) where: Base-Base interactions energy: -146.007 where: short stacking energy: -59.398 Base-Backbone interact. energy: -0.376 local terms energy: -58.808003 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -9.425 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -198.653307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.653307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.653307 (E_RNA) where: Base-Base interactions energy: -135.235 where: short stacking energy: -58.817 Base-Backbone interact. energy: -0.139 local terms energy: -63.278807 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -201.540987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.540987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.540987 (E_RNA) where: Base-Base interactions energy: -135.579 where: short stacking energy: -58.982 Base-Backbone interact. energy: -0.132 local terms energy: -65.829972 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -16.229 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -142.475352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.475352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.475352 (E_RNA) where: Base-Base interactions energy: -87.253 where: short stacking energy: -51.913 Base-Backbone interact. energy: -0.164 local terms energy: -55.058169 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -101.618661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.618661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.618661 (E_RNA) where: Base-Base interactions energy: -51.679 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.126 local terms energy: -49.813189 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -107.615475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.615475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.615475 (E_RNA) where: Base-Base interactions energy: -53.211 where: short stacking energy: -31.032 Base-Backbone interact. energy: 1.212 local terms energy: -55.615561 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -94.515856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.515856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.515856 (E_RNA) where: Base-Base interactions energy: -43.911 where: short stacking energy: -20.724 Base-Backbone interact. energy: -0.357 local terms energy: -50.248053 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -81.309147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.309147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.309147 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -24.911 Base-Backbone interact. energy: 0.079 local terms energy: -45.363633 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -7.889 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -218.914422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.914422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.914422 (E_RNA) where: Base-Base interactions energy: -144.565 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.506 local terms energy: -73.843046 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -17.442 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -220.434878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.434878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.434878 (E_RNA) where: Base-Base interactions energy: -142.991 where: short stacking energy: -66.064 Base-Backbone interact. energy: 0.128 local terms energy: -77.571720 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -19.613 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -210.429956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.429956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.429956 (E_RNA) where: Base-Base interactions energy: -142.019 where: short stacking energy: -56.489 Base-Backbone interact. energy: -0.102 local terms energy: -68.309121 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -206.836110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.836110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.836110 (E_RNA) where: Base-Base interactions energy: -137.234 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.009 local terms energy: -69.592599 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -17.872 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -175.557143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.557143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.557143 (E_RNA) where: Base-Base interactions energy: -112.783 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.009 local terms energy: -62.765845 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -143.219411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.219411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.219411 (E_RNA) where: Base-Base interactions energy: -93.550 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.028 local terms energy: -49.641409 where: bonds (distance) C4'-P energy: -7.773 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -9.427 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -96.123697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.123697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.123697 (E_RNA) where: Base-Base interactions energy: -45.145 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.145 local terms energy: -50.832978 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -3.997 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -89.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.647450 (E_RNA) where: Base-Base interactions energy: -36.476 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.071 local terms energy: -53.100259 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -6.081 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -93.581089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.581089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.581089 (E_RNA) where: Base-Base interactions energy: -44.822 where: short stacking energy: -28.464 Base-Backbone interact. energy: -1.037 local terms energy: -47.722359 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -9.239 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -83.170084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.170084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.170084 (E_RNA) where: Base-Base interactions energy: -46.656 where: short stacking energy: -31.419 Base-Backbone interact. energy: 0.194 local terms energy: -36.707903 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -3.578 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -224.018350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.018350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.018350 (E_RNA) where: Base-Base interactions energy: -143.133 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.003 local terms energy: -80.882340 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -10.685 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -227.025340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.025340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.025340 (E_RNA) where: Base-Base interactions energy: -144.443 where: short stacking energy: -70.269 Base-Backbone interact. energy: -0.001 local terms energy: -82.581124 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -217.797698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.797698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.797698 (E_RNA) where: Base-Base interactions energy: -143.288 where: short stacking energy: -62.665 Base-Backbone interact. energy: -0.302 local terms energy: -74.207124 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -18.942 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -207.242214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.242214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.242214 (E_RNA) where: Base-Base interactions energy: -147.342 where: short stacking energy: -61.647 Base-Backbone interact. energy: -0.082 local terms energy: -59.817591 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -145.492606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.492606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.492606 (E_RNA) where: Base-Base interactions energy: -81.465 where: short stacking energy: -46.849 Base-Backbone interact. energy: -0.049 local terms energy: -63.979076 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -8.230 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -196.489885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.489885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.489885 (E_RNA) where: Base-Base interactions energy: -130.506 where: short stacking energy: -60.828 Base-Backbone interact. energy: -0.053 local terms energy: -65.930597 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -95.978081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.978081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.978081 (E_RNA) where: Base-Base interactions energy: -43.488 where: short stacking energy: -39.521 Base-Backbone interact. energy: 0.300 local terms energy: -52.789535 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -101.882131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.882131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.882131 (E_RNA) where: Base-Base interactions energy: -45.303 where: short stacking energy: -45.303 Base-Backbone interact. energy: -0.019 local terms energy: -56.560035 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -87.059482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.059482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.059482 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.162 local terms energy: -52.014703 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -102.208573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.208573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.208573 (E_RNA) where: Base-Base interactions energy: -50.523 where: short stacking energy: -28.156 Base-Backbone interact. energy: -0.545 local terms energy: -51.140777 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -221.646638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.646638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.646638 (E_RNA) where: Base-Base interactions energy: -143.329 where: short stacking energy: -68.001 Base-Backbone interact. energy: -0.041 local terms energy: -78.276711 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -221.360499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.360499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.360499 (E_RNA) where: Base-Base interactions energy: -156.862 where: short stacking energy: -69.921 Base-Backbone interact. energy: -0.002 local terms energy: -64.496297 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -17.612 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -215.472300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.472300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.472300 (E_RNA) where: Base-Base interactions energy: -147.415 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.007 local terms energy: -68.049968 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -199.555945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.555945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.555945 (E_RNA) where: Base-Base interactions energy: -127.486 where: short stacking energy: -50.055 Base-Backbone interact. energy: 0.397 local terms energy: -72.467043 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -150.163565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.163565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.163565 (E_RNA) where: Base-Base interactions energy: -88.617 where: short stacking energy: -47.859 Base-Backbone interact. energy: -0.060 local terms energy: -61.485992 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -3.266 tors. eta vs tors. theta energy: -11.205 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: 285 Temperature: 1.150000 Total energy: -195.469457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.469457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.469457 (E_RNA) where: Base-Base interactions energy: -128.961 where: short stacking energy: -57.977 Base-Backbone interact. energy: 0.197 local terms energy: -66.706202 where: bonds (distance) C4'-P energy: -5.678 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -18.131 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -96.419024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.419024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.419024 (E_RNA) where: Base-Base interactions energy: -40.945 where: short stacking energy: -38.991 Base-Backbone interact. energy: -0.382 local terms energy: -55.091594 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -125.204111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.204111 (E_RNA) where: Base-Base interactions energy: -67.053 where: short stacking energy: -46.688 Base-Backbone interact. energy: -0.020 local terms energy: -58.130414 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -5.407 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -87.129822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.129822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.129822 (E_RNA) where: Base-Base interactions energy: -43.131 where: short stacking energy: -30.673 Base-Backbone interact. energy: -0.085 local terms energy: -43.914008 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -96.876729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.876729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.876729 (E_RNA) where: Base-Base interactions energy: -39.713 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.669 local terms energy: -56.494443 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -223.364037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.364037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.364037 (E_RNA) where: Base-Base interactions energy: -154.379 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.222 local terms energy: -68.763580 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -18.202 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: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -210.458868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.458868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.458868 (E_RNA) where: Base-Base interactions energy: -141.751 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.018 local terms energy: -68.689760 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -208.747246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.747246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.747246 (E_RNA) where: Base-Base interactions energy: -133.303 where: short stacking energy: -58.641 Base-Backbone interact. energy: 0.913 local terms energy: -76.357185 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -202.822216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.822216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.822216 (E_RNA) where: Base-Base interactions energy: -130.952 where: short stacking energy: -58.221 Base-Backbone interact. energy: -0.009 local terms energy: -71.861793 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -179.815450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.815450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.815450 (E_RNA) where: Base-Base interactions energy: -118.203 where: short stacking energy: -50.962 Base-Backbone interact. energy: -0.184 local terms energy: -61.428107 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -141.539796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.539796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.539796 (E_RNA) where: Base-Base interactions energy: -84.031 where: short stacking energy: -42.341 Base-Backbone interact. energy: -0.293 local terms energy: -57.216493 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -152.929277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.929277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.929277 (E_RNA) where: Base-Base interactions energy: -86.434 where: short stacking energy: -36.685 Base-Backbone interact. energy: -0.305 local terms energy: -66.189468 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.165 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -83.023236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.023236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.023236 (E_RNA) where: Base-Base interactions energy: -25.741 where: short stacking energy: -25.741 Base-Backbone interact. energy: -0.154 local terms energy: -57.127699 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -85.951277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.951277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.951277 (E_RNA) where: Base-Base interactions energy: -33.788 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.272 local terms energy: -51.891473 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -90.522460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.522460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.522460 (E_RNA) where: Base-Base interactions energy: -39.622 where: short stacking energy: -38.568 Base-Backbone interact. energy: -0.140 local terms energy: -50.760150 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -8.734 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -216.603328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.603328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.603328 (E_RNA) where: Base-Base interactions energy: -145.497 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.654 local terms energy: -70.452427 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -212.265324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.265324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.265324 (E_RNA) where: Base-Base interactions energy: -148.288 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.385 local terms energy: -63.592393 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -217.081249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.081249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.081249 (E_RNA) where: Base-Base interactions energy: -140.775 where: short stacking energy: -64.229 Base-Backbone interact. energy: -0.376 local terms energy: -75.930431 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -11.784 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -207.888579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.888579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.888579 (E_RNA) where: Base-Base interactions energy: -134.093 where: short stacking energy: -64.774 Base-Backbone interact. energy: 0.026 local terms energy: -73.822348 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -180.058260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.058260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.058260 (E_RNA) where: Base-Base interactions energy: -113.838 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.091 local terms energy: -66.129245 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -140.093654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.093654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.093654 (E_RNA) where: Base-Base interactions energy: -80.047 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.011 local terms energy: -60.035642 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -7.786 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -142.115422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.115422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.115422 (E_RNA) where: Base-Base interactions energy: -81.384 where: short stacking energy: -48.040 Base-Backbone interact. energy: -0.014 local terms energy: -60.717108 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -107.343244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.343244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.343244 (E_RNA) where: Base-Base interactions energy: -53.675 where: short stacking energy: -27.471 Base-Backbone interact. energy: 0.018 local terms energy: -53.686069 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -10.553 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -94.503496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.503496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.503496 (E_RNA) where: Base-Base interactions energy: -36.865 where: short stacking energy: -36.057 Base-Backbone interact. energy: -0.048 local terms energy: -57.590611 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -79.944377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.944377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.944377 (E_RNA) where: Base-Base interactions energy: -29.028 where: short stacking energy: -28.520 Base-Backbone interact. energy: -0.002 local terms energy: -50.915012 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -4.069 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -218.269723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.269723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.269723 (E_RNA) where: Base-Base interactions energy: -148.167 where: short stacking energy: -59.713 Base-Backbone interact. energy: -0.448 local terms energy: -69.654515 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -15.962 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: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -215.284478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.284478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.284478 (E_RNA) where: Base-Base interactions energy: -145.256 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.072 local terms energy: -69.956372 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -210.165861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.165861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.165861 (E_RNA) where: Base-Base interactions energy: -137.121 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.419 local terms energy: -72.625601 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -15.833 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -211.975401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.975401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.975401 (E_RNA) where: Base-Base interactions energy: -137.852 where: short stacking energy: -60.624 Base-Backbone interact. energy: -0.906 local terms energy: -73.217929 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -200.662043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.662043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.662043 (E_RNA) where: Base-Base interactions energy: -123.852 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.003 local terms energy: -76.807262 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -7.114 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -152.256784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.256784 (E_RNA) where: Base-Base interactions energy: -96.121 where: short stacking energy: -54.266 Base-Backbone interact. energy: -0.173 local terms energy: -55.962723 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -92.526225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.526225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.526225 (E_RNA) where: Base-Base interactions energy: -38.935 where: short stacking energy: -38.935 Base-Backbone interact. energy: -0.098 local terms energy: -53.492928 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -11.218 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -115.776569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.776569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.776569 (E_RNA) where: Base-Base interactions energy: -59.299 where: short stacking energy: -29.271 Base-Backbone interact. energy: -0.272 local terms energy: -56.205609 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -86.644742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.644742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.644742 (E_RNA) where: Base-Base interactions energy: -33.796 where: short stacking energy: -33.796 Base-Backbone interact. energy: -0.097 local terms energy: -52.750868 where: bonds (distance) C4'-P energy: -9.460 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -94.243245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.243245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.243245 (E_RNA) where: Base-Base interactions energy: -31.686 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.038 local terms energy: -62.518873 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -218.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.634137 (E_RNA) where: Base-Base interactions energy: -148.708 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.007 local terms energy: -69.919076 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.437 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: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -211.424621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.424621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.424621 (E_RNA) where: Base-Base interactions energy: -138.623 where: short stacking energy: -62.647 Base-Backbone interact. energy: -0.340 local terms energy: -72.462056 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -209.539983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.539983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.539983 (E_RNA) where: Base-Base interactions energy: -142.377 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.091 local terms energy: -67.072309 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -21.095 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -206.049430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.049430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.049430 (E_RNA) where: Base-Base interactions energy: -132.444 where: short stacking energy: -61.372 Base-Backbone interact. energy: -0.015 local terms energy: -73.591052 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -18.339 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: 289 Temperature: 1.100000 Total energy: -192.882255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.882255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.882255 (E_RNA) where: Base-Base interactions energy: -127.210 where: short stacking energy: -45.162 Base-Backbone interact. energy: -0.141 local terms energy: -65.530511 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -7.268 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -161.503304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.503304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.503304 (E_RNA) where: Base-Base interactions energy: -100.181 where: short stacking energy: -57.977 Base-Backbone interact. energy: 5.899 local terms energy: -67.221307 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -13.840 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -84.992248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.992248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.992248 (E_RNA) where: Base-Base interactions energy: -40.164 where: short stacking energy: -37.988 Base-Backbone interact. energy: 0.479 local terms energy: -45.307872 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -87.589622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.589622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.589622 (E_RNA) where: Base-Base interactions energy: -45.485 where: short stacking energy: -32.234 Base-Backbone interact. energy: 1.548 local terms energy: -43.652511 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -86.289187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.289187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.289187 (E_RNA) where: Base-Base interactions energy: -31.298 where: short stacking energy: -29.119 Base-Backbone interact. energy: -0.117 local terms energy: -54.874712 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -80.501699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.501699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.501699 (E_RNA) where: Base-Base interactions energy: -27.150 where: short stacking energy: -26.106 Base-Backbone interact. energy: -0.181 local terms energy: -53.171214 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -3.888 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -229.513115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.513115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.513115 (E_RNA) where: Base-Base interactions energy: -150.463 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.397 local terms energy: -78.653324 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -207.645346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.645346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.645346 (E_RNA) where: Base-Base interactions energy: -136.149 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.071 local terms energy: -71.424929 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -210.658357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.658357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.658357 (E_RNA) where: Base-Base interactions energy: -140.321 where: short stacking energy: -61.131 Base-Backbone interact. energy: -0.122 local terms energy: -70.215611 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -15.547 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: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -199.030381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.030381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.030381 (E_RNA) where: Base-Base interactions energy: -129.533 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.003 local terms energy: -69.494092 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -16.677 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -151.423714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.423714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.423714 (E_RNA) where: Base-Base interactions energy: -89.769 where: short stacking energy: -48.055 Base-Backbone interact. energy: -0.026 local terms energy: -61.628711 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -2.450 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -199.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.091217 (E_RNA) where: Base-Base interactions energy: -126.096 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.000 local terms energy: -72.995112 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -91.283688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.283688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.283688 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -36.726 Base-Backbone interact. energy: -0.190 local terms energy: -52.625929 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -9.252 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -91.557833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.557833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.557833 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.142 local terms energy: -49.612309 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -1.170 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -83.323813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.323813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.323813 (E_RNA) where: Base-Base interactions energy: -38.932 where: short stacking energy: -34.377 Base-Backbone interact. energy: -0.247 local terms energy: -44.143918 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -80.050000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.050000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.050000 (E_RNA) where: Base-Base interactions energy: -33.656 where: short stacking energy: -32.046 Base-Backbone interact. energy: 0.383 local terms energy: -46.777138 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -222.523647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.523647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.523647 (E_RNA) where: Base-Base interactions energy: -147.222 where: short stacking energy: -68.227 Base-Backbone interact. energy: 0.257 local terms energy: -75.558685 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -214.150019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.150019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.150019 (E_RNA) where: Base-Base interactions energy: -151.323 where: short stacking energy: -67.195 Base-Backbone interact. energy: -0.598 local terms energy: -62.228992 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -2.956 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -219.190939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.190939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.190939 (E_RNA) where: Base-Base interactions energy: -145.542 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.709 local terms energy: -72.939703 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -214.702395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.702395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.702395 (E_RNA) where: Base-Base interactions energy: -147.241 where: short stacking energy: -64.990 Base-Backbone interact. energy: -0.400 local terms energy: -67.061362 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -168.790312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.790312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.790312 (E_RNA) where: Base-Base interactions energy: -112.667 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.749 local terms energy: -55.374307 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -2.844 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -193.396900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.396900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.396900 (E_RNA) where: Base-Base interactions energy: -125.729 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.159 local terms energy: -67.509180 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -92.707307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.707307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.707307 (E_RNA) where: Base-Base interactions energy: -38.292 where: short stacking energy: -33.745 Base-Backbone interact. energy: -0.334 local terms energy: -54.081517 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -103.296697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.296697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.296697 (E_RNA) where: Base-Base interactions energy: -65.665 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.313 local terms energy: -37.319128 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -87.813025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.813025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.813025 (E_RNA) where: Base-Base interactions energy: -33.975 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.099 local terms energy: -53.739274 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -4.979 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -83.058201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.058201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.058201 (E_RNA) where: Base-Base interactions energy: -31.058 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.094 local terms energy: -51.906300 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -218.568967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.568967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.568967 (E_RNA) where: Base-Base interactions energy: -141.282 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.223 local terms energy: -77.064090 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -224.243882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.243882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.243882 (E_RNA) where: Base-Base interactions energy: -149.581 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.259 local terms energy: -74.403729 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -6.621 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: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -209.977109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.977109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.977109 (E_RNA) where: Base-Base interactions energy: -134.838 where: short stacking energy: -59.771 Base-Backbone interact. energy: 0.325 local terms energy: -75.463749 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -227.651571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.651571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.651571 (E_RNA) where: Base-Base interactions energy: -152.137 where: short stacking energy: -71.496 Base-Backbone interact. energy: -0.275 local terms energy: -75.238799 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -204.799628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.799628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.799628 (E_RNA) where: Base-Base interactions energy: -138.035 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.215 local terms energy: -66.549240 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -153.837293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.837293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.837293 (E_RNA) where: Base-Base interactions energy: -97.192 where: short stacking energy: -43.144 Base-Backbone interact. energy: -0.319 local terms energy: -56.326691 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -88.462868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.462868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.462868 (E_RNA) where: Base-Base interactions energy: -38.117 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.631 local terms energy: -49.714348 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -6.545 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -95.795668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.795668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.795668 (E_RNA) where: Base-Base interactions energy: -46.018 where: short stacking energy: -29.793 Base-Backbone interact. energy: -0.237 local terms energy: -49.540510 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -5.062 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -88.702303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.702303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.702303 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -21.948 Base-Backbone interact. energy: -1.081 local terms energy: -50.840958 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -80.702336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.702336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.702336 (E_RNA) where: Base-Base interactions energy: -37.931 where: short stacking energy: -25.021 Base-Backbone interact. energy: -0.107 local terms energy: -42.664214 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -1.398 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -220.662373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.662373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.662373 (E_RNA) where: Base-Base interactions energy: -143.834 where: short stacking energy: -73.037 Base-Backbone interact. energy: -0.006 local terms energy: -76.822669 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -214.677538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.677538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.677538 (E_RNA) where: Base-Base interactions energy: -146.504 where: short stacking energy: -67.754 Base-Backbone interact. energy: -0.537 local terms energy: -67.636672 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -216.738805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.738805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.738805 (E_RNA) where: Base-Base interactions energy: -144.252 where: short stacking energy: -61.291 Base-Backbone interact. energy: -0.012 local terms energy: -72.474925 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -201.868955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.868955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.868955 (E_RNA) where: Base-Base interactions energy: -146.333 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.460 local terms energy: -55.076296 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -6.969 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -7.422 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -185.085314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.085314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.085314 (E_RNA) where: Base-Base interactions energy: -117.533 where: short stacking energy: -55.264 Base-Backbone interact. energy: -0.467 local terms energy: -67.085649 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -104.938262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.938262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.938262 (E_RNA) where: Base-Base interactions energy: -37.988 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.061 local terms energy: -66.889754 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -143.735902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.735902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.735902 (E_RNA) where: Base-Base interactions energy: -86.803 where: short stacking energy: -39.531 Base-Backbone interact. energy: 0.454 local terms energy: -57.386542 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -99.260054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.260054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.260054 (E_RNA) where: Base-Base interactions energy: -42.875 where: short stacking energy: -32.756 Base-Backbone interact. energy: -0.676 local terms energy: -55.709519 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -5.402 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: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -75.108459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.108459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.108459 (E_RNA) where: Base-Base interactions energy: -30.031 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.266 local terms energy: -44.811393 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -89.640702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.640702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.640702 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -35.271 Base-Backbone interact. energy: -0.061 local terms energy: -54.308424 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -6.178 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -213.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.178573 (E_RNA) where: Base-Base interactions energy: -141.679 where: short stacking energy: -60.427 Base-Backbone interact. energy: -0.511 local terms energy: -70.988368 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -212.258891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.258891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.258891 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -60.623 Base-Backbone interact. energy: -0.726 local terms energy: -66.610314 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -15.888 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -211.941122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.941122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.941122 (E_RNA) where: Base-Base interactions energy: -137.562 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.002 local terms energy: -74.377246 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -206.304333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.304333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.304333 (E_RNA) where: Base-Base interactions energy: -137.233 where: short stacking energy: -59.594 Base-Backbone interact. energy: -0.081 local terms energy: -68.989740 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -193.424402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.424402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.424402 (E_RNA) where: Base-Base interactions energy: -126.842 where: short stacking energy: -59.261 Base-Backbone interact. energy: 0.060 local terms energy: -66.642881 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -113.384585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.384585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.384585 (E_RNA) where: Base-Base interactions energy: -61.544 where: short stacking energy: -54.258 Base-Backbone interact. energy: -0.192 local terms energy: -51.648391 where: bonds (distance) C4'-P energy: -5.942 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -139.901007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.901007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.901007 (E_RNA) where: Base-Base interactions energy: -78.589 where: short stacking energy: -42.826 Base-Backbone interact. energy: -1.194 local terms energy: -60.117714 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -79.001776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.001776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.001776 (E_RNA) where: Base-Base interactions energy: -26.904 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.197 local terms energy: -51.900495 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -85.573743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.573743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.573743 (E_RNA) where: Base-Base interactions energy: -35.364 where: short stacking energy: -35.364 Base-Backbone interact. energy: 0.173 local terms energy: -50.382842 where: bonds (distance) C4'-P energy: -7.197 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.917 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: 294 Temperature: 1.350000 Total energy: -82.928143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.928143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.928143 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -26.611 Base-Backbone interact. energy: 1.711 local terms energy: -46.264253 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -6.223 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -221.205732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.205732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.205732 (E_RNA) where: Base-Base interactions energy: -142.401 where: short stacking energy: -64.737 Base-Backbone interact. energy: -0.111 local terms energy: -78.693664 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -207.376554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.376554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.376554 (E_RNA) where: Base-Base interactions energy: -137.780 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.111 local terms energy: -69.484917 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -18.290 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -212.712907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.712907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.712907 (E_RNA) where: Base-Base interactions energy: -139.962 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.004 local terms energy: -72.746996 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -219.102059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.102059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.102059 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.140 local terms energy: -74.830736 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -209.166269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.166269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.166269 (E_RNA) where: Base-Base interactions energy: -142.358 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.123 local terms energy: -66.686048 where: bonds (distance) C4'-P energy: -8.592 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -21.287 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -153.883666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.883666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.883666 (E_RNA) where: Base-Base interactions energy: -93.609 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.007 local terms energy: -60.268020 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -114.996657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.996657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.996657 (E_RNA) where: Base-Base interactions energy: -52.460 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.130 local terms energy: -62.406509 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -8.845 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -95.884028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.884028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.884028 (E_RNA) where: Base-Base interactions energy: -34.655 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.763 local terms energy: -60.465575 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -91.944010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.944010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.944010 (E_RNA) where: Base-Base interactions energy: -42.401 where: short stacking energy: -42.401 Base-Backbone interact. energy: -0.087 local terms energy: -49.456400 where: bonds (distance) C4'-P energy: -5.947 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -76.260152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.260152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.260152 (E_RNA) where: Base-Base interactions energy: -33.166 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.052 local terms energy: -43.042599 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -6.957 flat angles C4'-P-C4' energy: -5.412 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -220.379752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.379752 (E_RNA) where: Base-Base interactions energy: -146.518 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.072 local terms energy: -73.789710 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -9.115 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -208.850218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.850218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.850218 (E_RNA) where: Base-Base interactions energy: -143.320 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.004 local terms energy: -65.526607 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -209.159337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.159337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.159337 (E_RNA) where: Base-Base interactions energy: -135.816 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.322 local terms energy: -73.021175 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -210.893866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.893866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.893866 (E_RNA) where: Base-Base interactions energy: -139.993 where: short stacking energy: -66.751 Base-Backbone interact. energy: 0.722 local terms energy: -71.623045 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -196.075949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.075949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.075949 (E_RNA) where: Base-Base interactions energy: -131.658 where: short stacking energy: -55.894 Base-Backbone interact. energy: 0.187 local terms energy: -64.605442 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -151.621790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.621790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.621790 (E_RNA) where: Base-Base interactions energy: -94.087 where: short stacking energy: -49.735 Base-Backbone interact. energy: 0.819 local terms energy: -58.353981 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -107.484949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484949 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -33.718 Base-Backbone interact. energy: -0.025 local terms energy: -59.068117 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -102.326585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.326585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.326585 (E_RNA) where: Base-Base interactions energy: -38.376 where: short stacking energy: -38.376 Base-Backbone interact. energy: -0.028 local terms energy: -63.922902 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -81.600494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.600494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.600494 (E_RNA) where: Base-Base interactions energy: -32.439 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.061 local terms energy: -49.101016 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -73.738934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.738934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.738934 (E_RNA) where: Base-Base interactions energy: -22.910 where: short stacking energy: -19.883 Base-Backbone interact. energy: -0.046 local terms energy: -50.782531 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -218.331012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.331012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.331012 (E_RNA) where: Base-Base interactions energy: -144.103 where: short stacking energy: -68.244 Base-Backbone interact. energy: 0.282 local terms energy: -74.510151 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -213.162993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.162993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.162993 (E_RNA) where: Base-Base interactions energy: -142.936 where: short stacking energy: -60.896 Base-Backbone interact. energy: -0.216 local terms energy: -70.010532 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -14.205 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -204.690102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.690102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.690102 (E_RNA) where: Base-Base interactions energy: -138.236 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.548 local terms energy: -65.906322 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -202.780877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.780877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.780877 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -57.063 Base-Backbone interact. energy: -0.020 local terms energy: -70.071444 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -15.043 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -206.755959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.755959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.755959 (E_RNA) where: Base-Base interactions energy: -131.287 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.030 local terms energy: -75.438548 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -157.325022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.325022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.325022 (E_RNA) where: Base-Base interactions energy: -96.084 where: short stacking energy: -51.363 Base-Backbone interact. energy: -0.039 local terms energy: -61.202150 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -11.676 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -96.293469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.293469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.293469 (E_RNA) where: Base-Base interactions energy: -48.083 where: short stacking energy: -48.083 Base-Backbone interact. energy: -0.191 local terms energy: -48.018807 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -9.372 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -8.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -93.768483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.768483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.768483 (E_RNA) where: Base-Base interactions energy: -35.189 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.078 local terms energy: -58.501585 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -79.511747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.511747 (E_RNA) where: Base-Base interactions energy: -33.435 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.161 local terms energy: -45.915632 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -81.826663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.826663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.826663 (E_RNA) where: Base-Base interactions energy: -37.099 where: short stacking energy: -33.432 Base-Backbone interact. energy: 0.245 local terms energy: -44.972689 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -2.661 tors. eta vs tors. theta energy: -8.222 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -217.566290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.566290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.566290 (E_RNA) where: Base-Base interactions energy: -143.220 where: short stacking energy: -67.525 Base-Backbone interact. energy: -0.029 local terms energy: -74.317289 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -211.183210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.183210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.183210 (E_RNA) where: Base-Base interactions energy: -141.746 where: short stacking energy: -56.985 Base-Backbone interact. energy: -0.014 local terms energy: -69.423327 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -16.693 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -208.796632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.796632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.796632 (E_RNA) where: Base-Base interactions energy: -131.811 where: short stacking energy: -55.304 Base-Backbone interact. energy: -0.033 local terms energy: -76.952373 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -14.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -197.949615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.949615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.949615 (E_RNA) where: Base-Base interactions energy: -134.911 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.003 local terms energy: -63.034916 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -207.837383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.837383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.837383 (E_RNA) where: Base-Base interactions energy: -130.754 where: short stacking energy: -67.070 Base-Backbone interact. energy: -0.054 local terms energy: -77.029596 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -151.840664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.840664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.840664 (E_RNA) where: Base-Base interactions energy: -88.182 where: short stacking energy: -54.289 Base-Backbone interact. energy: -0.014 local terms energy: -63.645009 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -84.330250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.330250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.330250 (E_RNA) where: Base-Base interactions energy: -26.658 where: short stacking energy: -24.965 Base-Backbone interact. energy: -0.161 local terms energy: -57.511380 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -100.972216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.972216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.972216 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -44.217 Base-Backbone interact. energy: -0.423 local terms energy: -56.331328 where: bonds (distance) C4'-P energy: -9.529 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -8.852 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -96.516722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.516722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.516722 (E_RNA) where: Base-Base interactions energy: -47.224 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.584 local terms energy: -48.709208 where: bonds (distance) C4'-P energy: -7.686 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -10.885 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -74.018803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.018803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.018803 (E_RNA) where: Base-Base interactions energy: -23.993 where: short stacking energy: -23.481 Base-Backbone interact. energy: -0.180 local terms energy: -49.845029 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -9.222 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -212.569286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.569286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.569286 (E_RNA) where: Base-Base interactions energy: -144.157 where: short stacking energy: -56.430 Base-Backbone interact. energy: -0.108 local terms energy: -68.304438 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -219.296915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.296915 (E_RNA) where: Base-Base interactions energy: -136.963 where: short stacking energy: -66.668 Base-Backbone interact. energy: 0.010 local terms energy: -82.343994 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -209.290073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.290073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.290073 (E_RNA) where: Base-Base interactions energy: -137.979 where: short stacking energy: -58.547 Base-Backbone interact. energy: -0.173 local terms energy: -71.138729 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -15.869 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -211.637851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.637851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.637851 (E_RNA) where: Base-Base interactions energy: -136.326 where: short stacking energy: -64.339 Base-Backbone interact. energy: -1.736 local terms energy: -73.575581 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -10.302 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -201.283992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.283992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.283992 (E_RNA) where: Base-Base interactions energy: -136.803 where: short stacking energy: -53.529 Base-Backbone interact. energy: -0.062 local terms energy: -64.418987 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -14.530 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -144.149412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.149412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.149412 (E_RNA) where: Base-Base interactions energy: -88.315 where: short stacking energy: -46.510 Base-Backbone interact. energy: -0.094 local terms energy: -55.740178 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -6.882 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -143.781004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.781004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.781004 (E_RNA) where: Base-Base interactions energy: -81.341 where: short stacking energy: -39.403 Base-Backbone interact. energy: 1.314 local terms energy: -63.754268 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -9.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -95.825715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.825715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.825715 (E_RNA) where: Base-Base interactions energy: -47.542 where: short stacking energy: -37.944 Base-Backbone interact. energy: 0.821 local terms energy: -49.104270 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -89.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.901616 (E_RNA) where: Base-Base interactions energy: -31.909 where: short stacking energy: -31.909 Base-Backbone interact. energy: -0.010 local terms energy: -57.982616 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -77.358671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.358671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.358671 (E_RNA) where: Base-Base interactions energy: -24.101 where: short stacking energy: -19.971 Base-Backbone interact. energy: -1.181 local terms energy: -52.076498 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -220.276980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.276980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.276980 (E_RNA) where: Base-Base interactions energy: -142.883 where: short stacking energy: -70.029 Base-Backbone interact. energy: -0.000 local terms energy: -77.393139 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -217.679796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.679796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.679796 (E_RNA) where: Base-Base interactions energy: -142.251 where: short stacking energy: -58.054 Base-Backbone interact. energy: -0.410 local terms energy: -75.018270 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -221.406647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.406647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.406647 (E_RNA) where: Base-Base interactions energy: -152.646 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.004 local terms energy: -68.755958 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -217.638549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.638549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.638549 (E_RNA) where: Base-Base interactions energy: -140.794 where: short stacking energy: -64.332 Base-Backbone interact. energy: -0.223 local terms energy: -76.621592 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -22.547 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -206.450173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.450173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.450173 (E_RNA) where: Base-Base interactions energy: -135.457 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.558 local terms energy: -70.435284 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -153.177317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.177317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.177317 (E_RNA) where: Base-Base interactions energy: -92.037 where: short stacking energy: -44.075 Base-Backbone interact. energy: 0.626 local terms energy: -61.767005 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.656 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -101.588957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.588957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.588957 (E_RNA) where: Base-Base interactions energy: -51.030 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.087 local terms energy: -50.471635 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -1.064 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -127.785857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.785857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.785857 (E_RNA) where: Base-Base interactions energy: -75.419 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.160 local terms energy: -52.207332 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -77.371498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.371498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.371498 (E_RNA) where: Base-Base interactions energy: -25.900 where: short stacking energy: -23.006 Base-Backbone interact. energy: -0.172 local terms energy: -51.299781 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -9.017 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -79.848685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.848685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.848685 (E_RNA) where: Base-Base interactions energy: -37.747 where: short stacking energy: -19.578 Base-Backbone interact. energy: 1.696 local terms energy: -43.797369 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -223.837702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.837702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.837702 (E_RNA) where: Base-Base interactions energy: -145.118 where: short stacking energy: -65.919 Base-Backbone interact. energy: -0.378 local terms energy: -78.341728 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -219.299101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.299101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.299101 (E_RNA) where: Base-Base interactions energy: -146.201 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.024 local terms energy: -73.073993 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -209.280345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.280345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280345 (E_RNA) where: Base-Base interactions energy: -132.677 where: short stacking energy: -55.524 Base-Backbone interact. energy: -0.001 local terms energy: -76.602742 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -204.014628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.014628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.014628 (E_RNA) where: Base-Base interactions energy: -131.991 where: short stacking energy: -54.131 Base-Backbone interact. energy: -0.116 local terms energy: -71.907504 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -17.004 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -208.722659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.722659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.722659 (E_RNA) where: Base-Base interactions energy: -137.543 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.012 local terms energy: -71.167733 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -10.869 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -152.741905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.741905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.741905 (E_RNA) where: Base-Base interactions energy: -88.693 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.221 local terms energy: -63.827095 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -12.058 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -96.738974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.738974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.738974 (E_RNA) where: Base-Base interactions energy: -42.178 where: short stacking energy: -34.606 Base-Backbone interact. energy: -0.016 local terms energy: -54.544725 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -7.686 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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -122.032712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.032712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.032712 (E_RNA) where: Base-Base interactions energy: -61.693 where: short stacking energy: -33.084 Base-Backbone interact. energy: -0.134 local terms energy: -60.205143 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -82.086358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.086358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.086358 (E_RNA) where: Base-Base interactions energy: -36.370 where: short stacking energy: -29.285 Base-Backbone interact. energy: -0.250 local terms energy: -45.466730 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -81.830492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.830492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.830492 (E_RNA) where: Base-Base interactions energy: -29.018 where: short stacking energy: -29.210 Base-Backbone interact. energy: -0.212 local terms energy: -52.600330 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -230.818417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.818417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.818417 (E_RNA) where: Base-Base interactions energy: -149.132 where: short stacking energy: -77.775 Base-Backbone interact. energy: -0.616 local terms energy: -81.070050 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -12.370 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -221.058089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.058089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.058089 (E_RNA) where: Base-Base interactions energy: -145.925 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.002 local terms energy: -75.130432 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -17.758 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -209.538452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.538452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.538452 (E_RNA) where: Base-Base interactions energy: -136.756 where: short stacking energy: -64.702 Base-Backbone interact. energy: 1.551 local terms energy: -74.333002 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -12.281 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -201.020253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.020253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.020253 (E_RNA) where: Base-Base interactions energy: -134.143 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.016 local terms energy: -66.861093 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -201.618326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.618326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.618326 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -57.296 Base-Backbone interact. energy: 0.105 local terms energy: -70.025143 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -14.753 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: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -144.088874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.088874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.088874 (E_RNA) where: Base-Base interactions energy: -85.597 where: short stacking energy: -42.918 Base-Backbone interact. energy: -0.644 local terms energy: -57.847705 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -9.555 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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -130.782351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.782351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.782351 (E_RNA) where: Base-Base interactions energy: -75.054 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.033 local terms energy: -55.695250 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -10.235 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -90.291291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.291291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.291291 (E_RNA) where: Base-Base interactions energy: -40.525 where: short stacking energy: -35.206 Base-Backbone interact. energy: -0.250 local terms energy: -49.516522 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -86.526266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.526266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.526266 (E_RNA) where: Base-Base interactions energy: -35.170 where: short stacking energy: -27.202 Base-Backbone interact. energy: 0.375 local terms energy: -51.731188 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -86.477210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.477210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.477210 (E_RNA) where: Base-Base interactions energy: -35.372 where: short stacking energy: -35.372 Base-Backbone interact. energy: -0.293 local terms energy: -50.812280 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -7.529 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -227.746342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.746342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.746342 (E_RNA) where: Base-Base interactions energy: -147.098 where: short stacking energy: -74.446 Base-Backbone interact. energy: -0.001 local terms energy: -80.647923 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -19.648 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -218.869687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.869687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.869687 (E_RNA) where: Base-Base interactions energy: -147.330 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.018 local terms energy: -71.522300 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -208.758065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.758065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.758065 (E_RNA) where: Base-Base interactions energy: -134.561 where: short stacking energy: -64.059 Base-Backbone interact. energy: 2.191 local terms energy: -76.388250 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -18.831 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -206.740989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.740989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.740989 (E_RNA) where: Base-Base interactions energy: -142.101 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.105 local terms energy: -64.534747 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -200.609605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.609605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.609605 (E_RNA) where: Base-Base interactions energy: -130.916 where: short stacking energy: -50.111 Base-Backbone interact. energy: -1.057 local terms energy: -68.636674 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -137.749206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.749206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.749206 (E_RNA) where: Base-Base interactions energy: -80.760 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.028 local terms energy: -56.960697 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -134.976123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.976123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.976123 (E_RNA) where: Base-Base interactions energy: -74.390 where: short stacking energy: -36.636 Base-Backbone interact. energy: -0.118 local terms energy: -60.468248 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -146.960129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.960129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.960129 (E_RNA) where: Base-Base interactions energy: -92.718 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.569 local terms energy: -53.673642 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -83.367065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.367065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.367065 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -33.173 Base-Backbone interact. energy: 0.336 local terms energy: -49.081786 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -94.989979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.989979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.989979 (E_RNA) where: Base-Base interactions energy: -50.970 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.081 local terms energy: -43.939178 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -10.159 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -225.474887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.474887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.474887 (E_RNA) where: Base-Base interactions energy: -149.203 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.523 local terms energy: -75.748675 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.538 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: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -222.831996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.831996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.831996 (E_RNA) where: Base-Base interactions energy: -146.465 where: short stacking energy: -68.411 Base-Backbone interact. energy: -0.006 local terms energy: -76.360878 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -214.834962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.834962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.834962 (E_RNA) where: Base-Base interactions energy: -145.605 where: short stacking energy: -64.424 Base-Backbone interact. energy: -0.027 local terms energy: -69.202155 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -207.271428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.271428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.271428 (E_RNA) where: Base-Base interactions energy: -139.380 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.418 local terms energy: -67.473307 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -198.388508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.388508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.388508 (E_RNA) where: Base-Base interactions energy: -135.907 where: short stacking energy: -53.086 Base-Backbone interact. energy: -0.099 local terms energy: -62.382650 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -126.236612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.236612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.236612 (E_RNA) where: Base-Base interactions energy: -73.733 where: short stacking energy: -43.046 Base-Backbone interact. energy: -1.016 local terms energy: -51.487290 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -144.746613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.746613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.746613 (E_RNA) where: Base-Base interactions energy: -80.984 where: short stacking energy: -49.351 Base-Backbone interact. energy: 0.290 local terms energy: -64.052383 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -8.718 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -137.141896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.141896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.141896 (E_RNA) where: Base-Base interactions energy: -81.308 where: short stacking energy: -36.631 Base-Backbone interact. energy: -0.099 local terms energy: -55.734723 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -6.349 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -85.334540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.334540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.334540 (E_RNA) where: Base-Base interactions energy: -31.149 where: short stacking energy: -29.348 Base-Backbone interact. energy: 1.274 local terms energy: -55.459219 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -85.253697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.253697 (E_RNA) where: Base-Base interactions energy: -38.243 where: short stacking energy: -38.243 Base-Backbone interact. energy: -0.277 local terms energy: -46.734037 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -9.962 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -236.369327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.369327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.369327 (E_RNA) where: Base-Base interactions energy: -154.011 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.010 local terms energy: -82.347856 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -21.855 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -219.412618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.412618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.412618 (E_RNA) where: Base-Base interactions energy: -148.462 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.131 local terms energy: -70.819119 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -201.804117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.804117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.804117 (E_RNA) where: Base-Base interactions energy: -138.584 where: short stacking energy: -62.191 Base-Backbone interact. energy: 0.658 local terms energy: -63.878733 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -209.341957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.341957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.341957 (E_RNA) where: Base-Base interactions energy: -135.908 where: short stacking energy: -60.763 Base-Backbone interact. energy: -0.139 local terms energy: -73.294910 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -13.122 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -207.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.793961 (E_RNA) where: Base-Base interactions energy: -141.669 where: short stacking energy: -70.495 Base-Backbone interact. energy: -0.474 local terms energy: -65.650470 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -153.444607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.444607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.444607 (E_RNA) where: Base-Base interactions energy: -98.943 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.104 local terms energy: -54.397385 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -7.876 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -94.342422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.342422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.342422 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.145 local terms energy: -52.505885 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -6.703 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -117.172446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.172446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.172446 (E_RNA) where: Base-Base interactions energy: -72.580 where: short stacking energy: -37.049 Base-Backbone interact. energy: -0.090 local terms energy: -44.502234 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -0.346 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -76.280708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.280708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.280708 (E_RNA) where: Base-Base interactions energy: -29.254 where: short stacking energy: -21.352 Base-Backbone interact. energy: -0.112 local terms energy: -46.914333 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -79.986153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.986153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.986153 (E_RNA) where: Base-Base interactions energy: -34.391 where: short stacking energy: -26.872 Base-Backbone interact. energy: -0.087 local terms energy: -45.508783 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -4.205 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -226.150918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.150918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150918 (E_RNA) where: Base-Base interactions energy: -148.926 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.704 local terms energy: -76.520732 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -222.468833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.468833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.468833 (E_RNA) where: Base-Base interactions energy: -144.808 where: short stacking energy: -74.420 Base-Backbone interact. energy: -0.000 local terms energy: -77.660526 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -210.301618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.301618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.301618 (E_RNA) where: Base-Base interactions energy: -137.182 where: short stacking energy: -57.522 Base-Backbone interact. energy: -0.001 local terms energy: -73.118120 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -11.998 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -209.564630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.564630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.564630 (E_RNA) where: Base-Base interactions energy: -140.218 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.063 local terms energy: -69.283323 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -203.456795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.456795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.456795 (E_RNA) where: Base-Base interactions energy: -140.875 where: short stacking energy: -59.594 Base-Backbone interact. energy: -0.663 local terms energy: -61.918942 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -8.763 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -152.641256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.641256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.641256 (E_RNA) where: Base-Base interactions energy: -94.759 where: short stacking energy: -47.418 Base-Backbone interact. energy: 0.798 local terms energy: -58.679643 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -7.467 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -99.231896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.231896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.231896 (E_RNA) where: Base-Base interactions energy: -53.297 where: short stacking energy: -23.324 Base-Backbone interact. energy: 2.281 local terms energy: -48.215403 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: 2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -97.219062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.219062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.219062 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -26.644 Base-Backbone interact. energy: -0.457 local terms energy: -55.052443 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -97.822279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.822279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.822279 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -38.910 Base-Backbone interact. energy: 1.111 local terms energy: -59.453198 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -7.951 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -84.839371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.839371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.839371 (E_RNA) where: Base-Base interactions energy: -39.212 where: short stacking energy: -21.295 Base-Backbone interact. energy: 0.268 local terms energy: -45.895901 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -3.785 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: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -228.311216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.311216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.311216 (E_RNA) where: Base-Base interactions energy: -148.367 where: short stacking energy: -71.151 Base-Backbone interact. energy: -0.421 local terms energy: -79.522829 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -209.545832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.545832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.545832 (E_RNA) where: Base-Base interactions energy: -139.460 where: short stacking energy: -62.370 Base-Backbone interact. energy: -0.318 local terms energy: -69.767922 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -210.886814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.886814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.886814 (E_RNA) where: Base-Base interactions energy: -136.767 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.002 local terms energy: -74.117438 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -206.998942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.998942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.998942 (E_RNA) where: Base-Base interactions energy: -134.273 where: short stacking energy: -51.341 Base-Backbone interact. energy: -0.048 local terms energy: -72.677573 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -208.511079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.511079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511079 (E_RNA) where: Base-Base interactions energy: -134.535 where: short stacking energy: -63.146 Base-Backbone interact. energy: -0.706 local terms energy: -73.270829 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -154.571049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.571049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.571049 (E_RNA) where: Base-Base interactions energy: -88.024 where: short stacking energy: -53.921 Base-Backbone interact. energy: -1.243 local terms energy: -65.304053 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -85.252663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.252663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.252663 (E_RNA) where: Base-Base interactions energy: -29.969 where: short stacking energy: -25.658 Base-Backbone interact. energy: -0.207 local terms energy: -55.076237 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.378 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -79.994534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.994534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.994534 (E_RNA) where: Base-Base interactions energy: -28.517 where: short stacking energy: -24.123 Base-Backbone interact. energy: -0.129 local terms energy: -51.348336 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -96.465846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.465846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.465846 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -38.410 Base-Backbone interact. energy: -0.047 local terms energy: -55.487700 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -87.306198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.306198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.306198 (E_RNA) where: Base-Base interactions energy: -37.632 where: short stacking energy: -34.813 Base-Backbone interact. energy: -1.449 local terms energy: -48.225137 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -7.219 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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -215.920139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.920139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.920139 (E_RNA) where: Base-Base interactions energy: -141.877 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.000 local terms energy: -74.042269 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -214.298791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.298791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.298791 (E_RNA) where: Base-Base interactions energy: -139.511 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.105 local terms energy: -74.682760 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -203.878651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.878651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.878651 (E_RNA) where: Base-Base interactions energy: -138.383 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.001 local terms energy: -65.494767 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -196.048221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.048221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.048221 (E_RNA) where: Base-Base interactions energy: -123.116 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.523 local terms energy: -72.409069 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -140.798245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.798245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.798245 (E_RNA) where: Base-Base interactions energy: -84.405 where: short stacking energy: -39.441 Base-Backbone interact. energy: 1.352 local terms energy: -57.745239 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -196.952775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.952775 (E_RNA) where: Base-Base interactions energy: -129.344 where: short stacking energy: -59.280 Base-Backbone interact. energy: -0.239 local terms energy: -67.369786 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -16.591 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: 308 Temperature: 1.200000 Total energy: -104.652057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.652057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.652057 (E_RNA) where: Base-Base interactions energy: -45.640 where: short stacking energy: -45.640 Base-Backbone interact. energy: 0.274 local terms energy: -59.285654 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -6.944 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -94.894442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.894442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.894442 (E_RNA) where: Base-Base interactions energy: -44.553 where: short stacking energy: -34.983 Base-Backbone interact. energy: -0.037 local terms energy: -50.304162 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -83.699324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.699324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.699324 (E_RNA) where: Base-Base interactions energy: -29.531 where: short stacking energy: -19.820 Base-Backbone interact. energy: -0.005 local terms energy: -54.163318 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -5.411 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -93.896872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.896872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.896872 (E_RNA) where: Base-Base interactions energy: -41.475 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.042 local terms energy: -52.380002 where: bonds (distance) C4'-P energy: -6.274 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -220.482480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.482480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.482480 (E_RNA) where: Base-Base interactions energy: -147.463 where: short stacking energy: -67.294 Base-Backbone interact. energy: -0.005 local terms energy: -73.015279 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -217.464879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.464879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.464879 (E_RNA) where: Base-Base interactions energy: -141.089 where: short stacking energy: -66.269 Base-Backbone interact. energy: -0.003 local terms energy: -76.373363 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -213.983495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.983495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.983495 (E_RNA) where: Base-Base interactions energy: -142.553 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.704 local terms energy: -70.726846 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -160.020059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.020059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.020059 (E_RNA) where: Base-Base interactions energy: -102.329 where: short stacking energy: -49.396 Base-Backbone interact. energy: 0.222 local terms energy: -57.912393 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -184.395820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.395820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.395820 (E_RNA) where: Base-Base interactions energy: -113.210 where: short stacking energy: -54.918 Base-Backbone interact. energy: -0.198 local terms energy: -70.987788 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -15.171 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: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -189.327711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.327711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.327711 (E_RNA) where: Base-Base interactions energy: -122.766 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.002 local terms energy: -66.560196 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -108.105798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.105798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.105798 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.192 local terms energy: -66.014179 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -89.542967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.542967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.542967 (E_RNA) where: Base-Base interactions energy: -40.939 where: short stacking energy: -40.170 Base-Backbone interact. energy: 3.025 local terms energy: -51.628869 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -82.936807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.936807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.936807 (E_RNA) where: Base-Base interactions energy: -28.503 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.027 local terms energy: -54.406480 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -83.758651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.758651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.758651 (E_RNA) where: Base-Base interactions energy: -36.269 where: short stacking energy: -24.216 Base-Backbone interact. energy: 0.068 local terms energy: -47.556963 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -225.509313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.509313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.509313 (E_RNA) where: Base-Base interactions energy: -150.385 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.023 local terms energy: -75.101390 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -212.671071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.671071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.671071 (E_RNA) where: Base-Base interactions energy: -137.197 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.191 local terms energy: -75.282797 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -7.679 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -211.607163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.607163 (E_RNA) where: Base-Base interactions energy: -140.932 where: short stacking energy: -57.624 Base-Backbone interact. energy: -0.008 local terms energy: -70.667479 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -15.214 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -175.984364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.984364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.984364 (E_RNA) where: Base-Base interactions energy: -109.200 where: short stacking energy: -54.525 Base-Backbone interact. energy: -0.056 local terms energy: -66.728753 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -203.535586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.535586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.535586 (E_RNA) where: Base-Base interactions energy: -130.252 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.033 local terms energy: -73.250488 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -7.632 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -190.259876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.259876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.259876 (E_RNA) where: Base-Base interactions energy: -129.323 where: short stacking energy: -56.340 Base-Backbone interact. energy: 0.203 local terms energy: -61.139932 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -103.250561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.250561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.250561 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -23.012 Base-Backbone interact. energy: -0.305 local terms energy: -57.166123 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -1.580 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -91.902611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.902611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.902611 (E_RNA) where: Base-Base interactions energy: -38.549 where: short stacking energy: -38.549 Base-Backbone interact. energy: -0.525 local terms energy: -52.829100 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -9.067 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -8.803 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -109.674289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.674289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.674289 (E_RNA) where: Base-Base interactions energy: -70.194 where: short stacking energy: -24.946 Base-Backbone interact. energy: -0.301 local terms energy: -39.179156 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -1.339 tors. eta vs tors. theta energy: 1.694 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: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -77.659756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.659756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.659756 (E_RNA) where: Base-Base interactions energy: -25.473 where: short stacking energy: -19.490 Base-Backbone interact. energy: -0.424 local terms energy: -51.762786 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -10.068 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -224.209765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.209765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.209765 (E_RNA) where: Base-Base interactions energy: -152.295 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.004 local terms energy: -71.910087 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -18.900 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -219.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.678627 (E_RNA) where: Base-Base interactions energy: -144.046 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.000 local terms energy: -75.632566 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -206.325820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.325820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.325820 (E_RNA) where: Base-Base interactions energy: -130.442 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.813 local terms energy: -75.070249 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -208.689612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.689612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.689612 (E_RNA) where: Base-Base interactions energy: -139.145 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.009 local terms energy: -69.535251 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -150.398887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398887 (E_RNA) where: Base-Base interactions energy: -93.620 where: short stacking energy: -48.368 Base-Backbone interact. energy: 0.048 local terms energy: -56.826843 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -8.693 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -187.627928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.627928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.627928 (E_RNA) where: Base-Base interactions energy: -127.488 where: short stacking energy: -55.443 Base-Backbone interact. energy: 0.273 local terms energy: -60.412757 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -128.740774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.740774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.740774 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -41.422 Base-Backbone interact. energy: -0.114 local terms energy: -53.166715 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -131.404303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.404303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.404303 (E_RNA) where: Base-Base interactions energy: -74.095 where: short stacking energy: -43.277 Base-Backbone interact. energy: 1.637 local terms energy: -58.946444 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -77.407784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.407784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.407784 (E_RNA) where: Base-Base interactions energy: -37.464 where: short stacking energy: -31.432 Base-Backbone interact. energy: 0.661 local terms energy: -40.605328 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -6.577 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -83.233619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.233619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.233619 (E_RNA) where: Base-Base interactions energy: -27.934 where: short stacking energy: -27.934 Base-Backbone interact. energy: -0.086 local terms energy: -55.213855 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -210.457786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.457786 (E_RNA) where: Base-Base interactions energy: -137.820 where: short stacking energy: -61.332 Base-Backbone interact. energy: -0.040 local terms energy: -72.597886 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -222.930977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.930977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.930977 (E_RNA) where: Base-Base interactions energy: -142.379 where: short stacking energy: -65.236 Base-Backbone interact. energy: -0.023 local terms energy: -80.528433 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -210.858674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.858674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.858674 (E_RNA) where: Base-Base interactions energy: -136.860 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.030 local terms energy: -73.968280 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -216.981123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.981123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.981123 (E_RNA) where: Base-Base interactions energy: -138.209 where: short stacking energy: -67.844 Base-Backbone interact. energy: -1.121 local terms energy: -77.650264 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -178.416562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.416562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.416562 (E_RNA) where: Base-Base interactions energy: -114.246 where: short stacking energy: -53.052 Base-Backbone interact. energy: -0.048 local terms energy: -64.122158 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -160.740251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.740251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.740251 (E_RNA) where: Base-Base interactions energy: -97.081 where: short stacking energy: -61.118 Base-Backbone interact. energy: -0.034 local terms energy: -63.625500 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -136.877562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.877562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.877562 (E_RNA) where: Base-Base interactions energy: -80.855 where: short stacking energy: -45.718 Base-Backbone interact. energy: -0.206 local terms energy: -55.816426 where: bonds (distance) C4'-P energy: -5.914 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -125.209630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.209630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.209630 (E_RNA) where: Base-Base interactions energy: -70.002 where: short stacking energy: -36.370 Base-Backbone interact. energy: -0.106 local terms energy: -55.102145 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -75.382681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.382681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.382681 (E_RNA) where: Base-Base interactions energy: -33.444 where: short stacking energy: -33.444 Base-Backbone interact. energy: 0.391 local terms energy: -42.330290 where: bonds (distance) C4'-P energy: -5.930 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -1.017 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -77.355382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.355382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.355382 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -34.745 Base-Backbone interact. energy: -0.205 local terms energy: -42.905348 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -220.352310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.352310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.352310 (E_RNA) where: Base-Base interactions energy: -142.592 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.004 local terms energy: -77.755768 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -19.519 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -205.357787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.357787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.357787 (E_RNA) where: Base-Base interactions energy: -133.282 where: short stacking energy: -54.153 Base-Backbone interact. energy: 0.799 local terms energy: -72.874465 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -214.694227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.694227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.694227 (E_RNA) where: Base-Base interactions energy: -147.804 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.023 local terms energy: -66.867015 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -15.832 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -185.715856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.715856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.715856 (E_RNA) where: Base-Base interactions energy: -117.401 where: short stacking energy: -54.909 Base-Backbone interact. energy: -0.004 local terms energy: -68.310758 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -185.173091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.173091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.173091 (E_RNA) where: Base-Base interactions energy: -116.897 where: short stacking energy: -60.418 Base-Backbone interact. energy: 0.116 local terms energy: -68.392250 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -143.900204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.900204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.900204 (E_RNA) where: Base-Base interactions energy: -94.294 where: short stacking energy: -43.118 Base-Backbone interact. energy: 1.290 local terms energy: -50.896406 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -142.187099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.187099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.187099 (E_RNA) where: Base-Base interactions energy: -81.025 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.287 local terms energy: -60.874512 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -111.358659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.358659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.358659 (E_RNA) where: Base-Base interactions energy: -61.690 where: short stacking energy: -42.336 Base-Backbone interact. energy: -0.021 local terms energy: -49.647101 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -10.635 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -89.075267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.075267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.075267 (E_RNA) where: Base-Base interactions energy: -44.035 where: short stacking energy: -37.418 Base-Backbone interact. energy: -0.274 local terms energy: -44.766987 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -4.000 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -86.785733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.785733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.785733 (E_RNA) where: Base-Base interactions energy: -44.716 where: short stacking energy: -37.903 Base-Backbone interact. energy: 0.537 local terms energy: -42.606591 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -219.792172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.792172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.792172 (E_RNA) where: Base-Base interactions energy: -141.976 where: short stacking energy: -61.244 Base-Backbone interact. energy: -0.003 local terms energy: -77.813202 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -219.416471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.416471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.416471 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.003 local terms energy: -72.184557 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -21.148 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -206.277016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.277016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.277016 (E_RNA) where: Base-Base interactions energy: -134.750 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.341 local terms energy: -71.186675 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -20.969 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -181.877825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.877825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.877825 (E_RNA) where: Base-Base interactions energy: -115.589 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.388 local terms energy: -65.900469 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -188.342790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.342790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.342790 (E_RNA) where: Base-Base interactions energy: -117.906 where: short stacking energy: -48.744 Base-Backbone interact. energy: -0.004 local terms energy: -70.432244 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -154.175745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.175745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.175745 (E_RNA) where: Base-Base interactions energy: -87.582 where: short stacking energy: -49.857 Base-Backbone interact. energy: -0.105 local terms energy: -66.488800 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -11.674 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -154.303795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.303795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.303795 (E_RNA) where: Base-Base interactions energy: -90.751 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.004 local terms energy: -63.548682 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.191 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -91.167714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.167714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.167714 (E_RNA) where: Base-Base interactions energy: -39.383 where: short stacking energy: -38.513 Base-Backbone interact. energy: -0.076 local terms energy: -51.709298 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -8.711 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -6.614 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -83.361313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.361313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.361313 (E_RNA) where: Base-Base interactions energy: -29.134 where: short stacking energy: -29.134 Base-Backbone interact. energy: -0.210 local terms energy: -54.017711 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -77.118148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.118148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.118148 (E_RNA) where: Base-Base interactions energy: -35.598 where: short stacking energy: -22.631 Base-Backbone interact. energy: -0.323 local terms energy: -41.196252 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -230.321783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.321783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.321783 (E_RNA) where: Base-Base interactions energy: -154.706 where: short stacking energy: -65.202 Base-Backbone interact. energy: 0.573 local terms energy: -76.189084 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -8.221 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -220.027048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.027048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.027048 (E_RNA) where: Base-Base interactions energy: -145.990 where: short stacking energy: -65.420 Base-Backbone interact. energy: -0.006 local terms energy: -74.030099 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -7.327 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -214.350430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.350430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.350430 (E_RNA) where: Base-Base interactions energy: -140.298 where: short stacking energy: -63.677 Base-Backbone interact. energy: -0.003 local terms energy: -74.050176 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -192.664990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.664990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.664990 (E_RNA) where: Base-Base interactions energy: -129.428 where: short stacking energy: -55.255 Base-Backbone interact. energy: -0.878 local terms energy: -62.358476 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -173.670253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.670253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.670253 (E_RNA) where: Base-Base interactions energy: -112.666 where: short stacking energy: -49.000 Base-Backbone interact. energy: 0.610 local terms energy: -61.614265 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -161.496972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.496972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.496972 (E_RNA) where: Base-Base interactions energy: -98.768 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.714 local terms energy: -62.014627 where: bonds (distance) C4'-P energy: -9.075 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -138.665882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.665882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.665882 (E_RNA) where: Base-Base interactions energy: -78.678 where: short stacking energy: -42.060 Base-Backbone interact. energy: 0.360 local terms energy: -60.348345 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -5.021 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -99.450322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.450322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.450322 (E_RNA) where: Base-Base interactions energy: -47.260 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.658 local terms energy: -51.531819 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -5.116 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -78.877740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.877740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.877740 (E_RNA) where: Base-Base interactions energy: -31.085 where: short stacking energy: -31.085 Base-Backbone interact. energy: -0.144 local terms energy: -47.648431 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -85.894450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.894450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.894450 (E_RNA) where: Base-Base interactions energy: -37.555 where: short stacking energy: -37.555 Base-Backbone interact. energy: -0.172 local terms energy: -48.167427 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -7.089 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: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -221.675857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.675857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.675857 (E_RNA) where: Base-Base interactions energy: -146.812 where: short stacking energy: -66.802 Base-Backbone interact. energy: -0.063 local terms energy: -74.800363 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -216.884400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.884400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.884400 (E_RNA) where: Base-Base interactions energy: -148.244 where: short stacking energy: -67.393 Base-Backbone interact. energy: -0.000 local terms energy: -68.640449 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -207.918812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.918812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.918812 (E_RNA) where: Base-Base interactions energy: -141.171 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.134 local terms energy: -66.613629 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -15.599 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -196.562020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.562020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.562020 (E_RNA) where: Base-Base interactions energy: -132.342 where: short stacking energy: -55.609 Base-Backbone interact. energy: -0.002 local terms energy: -64.218360 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -145.755444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.755444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.755444 (E_RNA) where: Base-Base interactions energy: -82.805 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.660 local terms energy: -62.290615 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -10.009 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -192.608067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.608067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.608067 (E_RNA) where: Base-Base interactions energy: -119.660 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.003 local terms energy: -72.945292 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -101.174834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.174834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.174834 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -48.891 Base-Backbone interact. energy: -0.033 local terms energy: -52.251034 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -128.384506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.384506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.384506 (E_RNA) where: Base-Base interactions energy: -72.930 where: short stacking energy: -37.041 Base-Backbone interact. energy: -0.157 local terms energy: -55.297239 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -11.967 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -85.557717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.557717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.557717 (E_RNA) where: Base-Base interactions energy: -39.206 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.399 local terms energy: -45.952582 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -90.265694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.265694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.265694 (E_RNA) where: Base-Base interactions energy: -29.746 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.068 local terms energy: -60.452407 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -9.608 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -221.821506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.821506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.821506 (E_RNA) where: Base-Base interactions energy: -146.716 where: short stacking energy: -67.264 Base-Backbone interact. energy: -0.218 local terms energy: -74.886788 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -215.498565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.498565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.498565 (E_RNA) where: Base-Base interactions energy: -145.599 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.006 local terms energy: -69.894065 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -208.801669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.801669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.801669 (E_RNA) where: Base-Base interactions energy: -139.063 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.336 local terms energy: -69.402415 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -199.657060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.657060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.657060 (E_RNA) where: Base-Base interactions energy: -133.401 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.013 local terms energy: -66.243361 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -139.899504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.899504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.899504 (E_RNA) where: Base-Base interactions energy: -82.646 where: short stacking energy: -48.688 Base-Backbone interact. energy: -1.339 local terms energy: -55.914495 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -3.463 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -204.144843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.144843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.144843 (E_RNA) where: Base-Base interactions energy: -132.117 where: short stacking energy: -54.274 Base-Backbone interact. energy: -0.003 local terms energy: -72.025218 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -99.198004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.198004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.198004 (E_RNA) where: Base-Base interactions energy: -51.249 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.162 local terms energy: -47.786954 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -5.166 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: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -146.205095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.205095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.205095 (E_RNA) where: Base-Base interactions energy: -86.792 where: short stacking energy: -51.185 Base-Backbone interact. energy: -0.014 local terms energy: -59.398958 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -88.012723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.012723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.012723 (E_RNA) where: Base-Base interactions energy: -40.073 where: short stacking energy: -26.025 Base-Backbone interact. energy: -0.633 local terms energy: -47.306956 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -3.168 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -83.362634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.362634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.362634 (E_RNA) where: Base-Base interactions energy: -38.096 where: short stacking energy: -29.406 Base-Backbone interact. energy: -0.078 local terms energy: -45.188452 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -220.200499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.200499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.200499 (E_RNA) where: Base-Base interactions energy: -143.553 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.850 local terms energy: -75.796947 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -212.390986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.390986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.390986 (E_RNA) where: Base-Base interactions energy: -137.991 where: short stacking energy: -64.033 Base-Backbone interact. energy: -0.033 local terms energy: -74.367344 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -216.034739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.034739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.034739 (E_RNA) where: Base-Base interactions energy: -139.687 where: short stacking energy: -64.373 Base-Backbone interact. energy: -0.114 local terms energy: -76.234433 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -16.475 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -210.498489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.498489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.498489 (E_RNA) where: Base-Base interactions energy: -140.074 where: short stacking energy: -55.287 Base-Backbone interact. energy: -0.199 local terms energy: -70.225177 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -196.326932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.326932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.326932 (E_RNA) where: Base-Base interactions energy: -126.011 where: short stacking energy: -44.740 Base-Backbone interact. energy: -1.195 local terms energy: -69.120980 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -149.389591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.389591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.389591 (E_RNA) where: Base-Base interactions energy: -92.760 where: short stacking energy: -58.369 Base-Backbone interact. energy: -0.420 local terms energy: -56.209314 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -6.121 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -141.989408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.989408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.989408 (E_RNA) where: Base-Base interactions energy: -88.756 where: short stacking energy: -42.731 Base-Backbone interact. energy: 0.737 local terms energy: -53.970141 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -87.133445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.133445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.133445 (E_RNA) where: Base-Base interactions energy: -39.612 where: short stacking energy: -27.553 Base-Backbone interact. energy: -0.217 local terms energy: -47.304547 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -85.700998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.700998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.700998 (E_RNA) where: Base-Base interactions energy: -35.327 where: short stacking energy: -35.274 Base-Backbone interact. energy: -0.056 local terms energy: -50.318038 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -5.178 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -90.496807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.496807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.496807 (E_RNA) where: Base-Base interactions energy: -35.623 where: short stacking energy: -36.773 Base-Backbone interact. energy: 0.152 local terms energy: -55.025812 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -4.875 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -217.697686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.697686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.697686 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -67.315 Base-Backbone interact. energy: -0.004 local terms energy: -71.934929 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -225.593647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.593647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.593647 (E_RNA) where: Base-Base interactions energy: -148.172 where: short stacking energy: -66.251 Base-Backbone interact. energy: -0.005 local terms energy: -77.416699 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -211.285856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.285856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.285856 (E_RNA) where: Base-Base interactions energy: -144.502 where: short stacking energy: -64.698 Base-Backbone interact. energy: -0.001 local terms energy: -66.783805 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -203.704992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.704992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.704992 (E_RNA) where: Base-Base interactions energy: -137.226 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.017 local terms energy: -66.461659 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -206.054283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.054283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.054283 (E_RNA) where: Base-Base interactions energy: -137.921 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.486 local terms energy: -67.647398 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -146.081852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.081852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.081852 (E_RNA) where: Base-Base interactions energy: -83.163 where: short stacking energy: -53.184 Base-Backbone interact. energy: -0.260 local terms energy: -62.659233 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -10.401 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -135.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.171045 (E_RNA) where: Base-Base interactions energy: -78.623 where: short stacking energy: -39.758 Base-Backbone interact. energy: -0.557 local terms energy: -55.991315 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -7.898 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -88.121010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.121010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.121010 (E_RNA) where: Base-Base interactions energy: -32.309 where: short stacking energy: -34.509 Base-Backbone interact. energy: -0.024 local terms energy: -55.787335 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -10.964 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -93.483340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.483340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.483340 (E_RNA) where: Base-Base interactions energy: -46.039 where: short stacking energy: -24.510 Base-Backbone interact. energy: -0.171 local terms energy: -47.273400 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -6.349 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -72.585699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.585699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.585699 (E_RNA) where: Base-Base interactions energy: -24.810 where: short stacking energy: -22.458 Base-Backbone interact. energy: -0.315 local terms energy: -47.460359 where: bonds (distance) C4'-P energy: -8.353 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -220.440203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.440203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.440203 (E_RNA) where: Base-Base interactions energy: -148.718 where: short stacking energy: -62.993 Base-Backbone interact. energy: -0.005 local terms energy: -71.716590 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -9.765 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -216.567433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.567433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.567433 (E_RNA) where: Base-Base interactions energy: -145.904 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.028 local terms energy: -70.635609 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -212.204245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.204245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.204245 (E_RNA) where: Base-Base interactions energy: -141.793 where: short stacking energy: -67.031 Base-Backbone interact. energy: -0.030 local terms energy: -70.381020 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -206.453667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.453667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.453667 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -60.928 Base-Backbone interact. energy: -0.067 local terms energy: -67.897594 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -197.734523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.734523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.734523 (E_RNA) where: Base-Base interactions energy: -136.173 where: short stacking energy: -56.792 Base-Backbone interact. energy: 1.126 local terms energy: -62.687926 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.361 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -132.283583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.283583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.283583 (E_RNA) where: Base-Base interactions energy: -66.305 where: short stacking energy: -36.073 Base-Backbone interact. energy: 0.335 local terms energy: -66.313970 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -159.027766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.027766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.027766 (E_RNA) where: Base-Base interactions energy: -96.158 where: short stacking energy: -52.557 Base-Backbone interact. energy: -0.043 local terms energy: -62.826455 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -14.859 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -85.699793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.699793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.699793 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.136 local terms energy: -49.267896 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -81.045379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.045379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.045379 (E_RNA) where: Base-Base interactions energy: -35.494 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.093 local terms energy: -45.458387 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -75.158258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.158258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.158258 (E_RNA) where: Base-Base interactions energy: -31.636 where: short stacking energy: -20.143 Base-Backbone interact. energy: -0.069 local terms energy: -43.453580 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -1.207 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -224.522644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.522644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522644 (E_RNA) where: Base-Base interactions energy: -150.286 where: short stacking energy: -70.282 Base-Backbone interact. energy: -0.851 local terms energy: -73.384880 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -216.331283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.331283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.331283 (E_RNA) where: Base-Base interactions energy: -142.555 where: short stacking energy: -68.558 Base-Backbone interact. energy: -0.085 local terms energy: -73.691707 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -5.391 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: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -209.168420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.168420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.168420 (E_RNA) where: Base-Base interactions energy: -133.466 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.020 local terms energy: -75.682375 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -206.033090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.033090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.033090 (E_RNA) where: Base-Base interactions energy: -143.966 where: short stacking energy: -61.575 Base-Backbone interact. energy: -0.097 local terms energy: -61.970211 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -205.514038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.514038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.514038 (E_RNA) where: Base-Base interactions energy: -138.733 where: short stacking energy: -67.657 Base-Backbone interact. energy: -0.077 local terms energy: -66.703307 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -0.139 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -151.923487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.923487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.923487 (E_RNA) where: Base-Base interactions energy: -87.285 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.064 local terms energy: -64.573751 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -129.922244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.922244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.922244 (E_RNA) where: Base-Base interactions energy: -63.035 where: short stacking energy: -56.584 Base-Backbone interact. energy: -0.015 local terms energy: -66.872195 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -9.241 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -92.970813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.970813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.970813 (E_RNA) where: Base-Base interactions energy: -34.928 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.084 local terms energy: -57.958744 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -123.896612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.896612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.896612 (E_RNA) where: Base-Base interactions energy: -64.195 where: short stacking energy: -22.752 Base-Backbone interact. energy: -0.156 local terms energy: -59.546086 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -81.309777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.309777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.309777 (E_RNA) where: Base-Base interactions energy: -33.423 where: short stacking energy: -24.447 Base-Backbone interact. energy: -0.389 local terms energy: -47.498617 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -216.105827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.105827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.105827 (E_RNA) where: Base-Base interactions energy: -138.634 where: short stacking energy: -65.551 Base-Backbone interact. energy: -0.002 local terms energy: -77.469559 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -15.969 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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -221.791454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.791454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.791454 (E_RNA) where: Base-Base interactions energy: -146.446 where: short stacking energy: -66.601 Base-Backbone interact. energy: -0.001 local terms energy: -75.344099 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -212.967577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.967577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.967577 (E_RNA) where: Base-Base interactions energy: -144.720 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.000 local terms energy: -68.246976 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -200.964568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.964568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.964568 (E_RNA) where: Base-Base interactions energy: -139.519 where: short stacking energy: -61.593 Base-Backbone interact. energy: -0.049 local terms energy: -61.396332 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -161.658954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.658954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.658954 (E_RNA) where: Base-Base interactions energy: -92.874 where: short stacking energy: -55.611 Base-Backbone interact. energy: 1.030 local terms energy: -69.815172 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -16.095 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -187.983772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.983772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.983772 (E_RNA) where: Base-Base interactions energy: -135.141 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.225 local terms energy: -52.617007 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -8.191 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -114.829989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.829989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.829989 (E_RNA) where: Base-Base interactions energy: -63.408 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.219 local terms energy: -51.202370 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -89.823480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.823480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.823480 (E_RNA) where: Base-Base interactions energy: -33.720 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.644 local terms energy: -55.459528 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -7.494 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -115.175266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.175266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.175266 (E_RNA) where: Base-Base interactions energy: -66.251 where: short stacking energy: -27.799 Base-Backbone interact. energy: -0.307 local terms energy: -48.616440 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: 4.402 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: 322 Temperature: 1.350000 Total energy: -76.662325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.662325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.662325 (E_RNA) where: Base-Base interactions energy: -30.920 where: short stacking energy: -8.608 Base-Backbone interact. energy: -1.113 local terms energy: -44.629439 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: 3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -216.577710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.577710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.577710 (E_RNA) where: Base-Base interactions energy: -142.369 where: short stacking energy: -66.422 Base-Backbone interact. energy: -0.065 local terms energy: -74.143849 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -226.080549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.080549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.080549 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.025 local terms energy: -74.707431 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -18.472 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -207.974747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.974747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.974747 (E_RNA) where: Base-Base interactions energy: -140.640 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.005 local terms energy: -67.330002 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -11.136 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -19.438 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: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -204.628463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.628463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.628463 (E_RNA) where: Base-Base interactions energy: -139.455 where: short stacking energy: -57.080 Base-Backbone interact. energy: -0.123 local terms energy: -65.050180 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -165.888224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.888224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.888224 (E_RNA) where: Base-Base interactions energy: -100.827 where: short stacking energy: -52.751 Base-Backbone interact. energy: 0.050 local terms energy: -65.111111 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -10.941 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -185.001458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.001458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.001458 (E_RNA) where: Base-Base interactions energy: -116.892 where: short stacking energy: -46.276 Base-Backbone interact. energy: -0.403 local terms energy: -67.706456 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -14.578 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -112.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.795088 (E_RNA) where: Base-Base interactions energy: -55.767 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.018 local terms energy: -57.009903 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -9.722 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -123.347783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.347783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.347783 (E_RNA) where: Base-Base interactions energy: -73.398 where: short stacking energy: -31.268 Base-Backbone interact. energy: -0.134 local terms energy: -49.816183 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -2.646 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: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -85.901011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.901011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.901011 (E_RNA) where: Base-Base interactions energy: -39.341 where: short stacking energy: -26.101 Base-Backbone interact. energy: -0.025 local terms energy: -46.535787 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -5.350 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -3.235 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: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -78.667878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.667878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.667878 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -32.006 Base-Backbone interact. energy: -0.150 local terms energy: -39.183964 where: bonds (distance) C4'-P energy: -5.694 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -223.098080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.098080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.098080 (E_RNA) where: Base-Base interactions energy: -151.756 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.296 local terms energy: -71.045414 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -12.682 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -216.586165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.586165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.586165 (E_RNA) where: Base-Base interactions energy: -143.281 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.274 local terms energy: -73.030588 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -215.125349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.125349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.125349 (E_RNA) where: Base-Base interactions energy: -141.836 where: short stacking energy: -66.099 Base-Backbone interact. energy: 1.987 local terms energy: -75.276453 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -16.832 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -202.093435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.093435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.093435 (E_RNA) where: Base-Base interactions energy: -132.876 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.140 local terms energy: -69.078023 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -174.273182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.273182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.273182 (E_RNA) where: Base-Base interactions energy: -106.954 where: short stacking energy: -53.389 Base-Backbone interact. energy: -0.079 local terms energy: -67.240334 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -11.475 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -157.844662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.844662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.844662 (E_RNA) where: Base-Base interactions energy: -101.988 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.011 local terms energy: -55.845242 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -137.311117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.311117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.311117 (E_RNA) where: Base-Base interactions energy: -76.966 where: short stacking energy: -41.949 Base-Backbone interact. energy: -0.216 local terms energy: -60.129637 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -7.189 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -94.867571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.867571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.867571 (E_RNA) where: Base-Base interactions energy: -33.133 where: short stacking energy: -31.449 Base-Backbone interact. energy: -0.149 local terms energy: -61.585129 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -88.262090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.262090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.262090 (E_RNA) where: Base-Base interactions energy: -38.972 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.114 local terms energy: -49.176999 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -9.593 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -4.541 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -85.589235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.589235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.589235 (E_RNA) where: Base-Base interactions energy: -51.680 where: short stacking energy: -28.830 Base-Backbone interact. energy: -0.351 local terms energy: -33.557850 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -8.387 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: 2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -222.876603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.876603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.876603 (E_RNA) where: Base-Base interactions energy: -144.830 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.003 local terms energy: -78.043515 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -214.958762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.958762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.958762 (E_RNA) where: Base-Base interactions energy: -143.864 where: short stacking energy: -69.416 Base-Backbone interact. energy: -0.011 local terms energy: -71.084093 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -206.867995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.867995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.867995 (E_RNA) where: Base-Base interactions energy: -140.086 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.055 local terms energy: -66.727456 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -198.357295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.357295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.357295 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -56.553 Base-Backbone interact. energy: -0.505 local terms energy: -67.157615 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -18.309 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -172.980283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.980283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.980283 (E_RNA) where: Base-Base interactions energy: -106.140 where: short stacking energy: -56.677 Base-Backbone interact. energy: 1.570 local terms energy: -68.410956 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -141.878013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.878013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.878013 (E_RNA) where: Base-Base interactions energy: -80.518 where: short stacking energy: -50.347 Base-Backbone interact. energy: -0.067 local terms energy: -61.292721 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -151.171200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.171200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.171200 (E_RNA) where: Base-Base interactions energy: -88.809 where: short stacking energy: -48.018 Base-Backbone interact. energy: -0.240 local terms energy: -62.122183 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -101.599357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.599357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.599357 (E_RNA) where: Base-Base interactions energy: -50.139 where: short stacking energy: -27.973 Base-Backbone interact. energy: -0.407 local terms energy: -51.053766 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -87.181563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.181563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.181563 (E_RNA) where: Base-Base interactions energy: -32.710 where: short stacking energy: -26.788 Base-Backbone interact. energy: 1.028 local terms energy: -55.499014 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -80.856514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.856514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.856514 (E_RNA) where: Base-Base interactions energy: -32.900 where: short stacking energy: -33.500 Base-Backbone interact. energy: -0.097 local terms energy: -47.859533 where: bonds (distance) C4'-P energy: -6.909 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -224.465100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.465100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.465100 (E_RNA) where: Base-Base interactions energy: -145.136 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.704 local terms energy: -78.624908 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -16.311 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -212.843471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.843471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.843471 (E_RNA) where: Base-Base interactions energy: -138.498 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.627 local terms energy: -73.718424 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -20.115 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -203.978253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.978253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.978253 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -60.921 Base-Backbone interact. energy: -0.812 local terms energy: -69.499879 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -17.480 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -197.546007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.546007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.546007 (E_RNA) where: Base-Base interactions energy: -128.218 where: short stacking energy: -56.475 Base-Backbone interact. energy: 0.572 local terms energy: -69.899918 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -170.316760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.316760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.316760 (E_RNA) where: Base-Base interactions energy: -105.487 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.634 local terms energy: -64.195225 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -140.360585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.360585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.360585 (E_RNA) where: Base-Base interactions energy: -85.105 where: short stacking energy: -41.970 Base-Backbone interact. energy: -0.063 local terms energy: -55.192437 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -106.680214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.680214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.680214 (E_RNA) where: Base-Base interactions energy: -55.770 where: short stacking energy: -26.459 Base-Backbone interact. energy: -0.042 local terms energy: -50.867910 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -132.053081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.053081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.053081 (E_RNA) where: Base-Base interactions energy: -77.894 where: short stacking energy: -39.300 Base-Backbone interact. energy: 2.368 local terms energy: -56.526748 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -11.117 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -91.021707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.021707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.021707 (E_RNA) where: Base-Base interactions energy: -47.264 where: short stacking energy: -28.685 Base-Backbone interact. energy: 0.273 local terms energy: -44.030453 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -2.802 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -75.861864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.861864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.861864 (E_RNA) where: Base-Base interactions energy: -30.302 where: short stacking energy: -30.302 Base-Backbone interact. energy: 0.374 local terms energy: -45.934428 where: bonds (distance) C4'-P energy: -7.218 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -207.054895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.054895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.054895 (E_RNA) where: Base-Base interactions energy: -134.484 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.001 local terms energy: -72.569973 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -204.441609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.441609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.441609 (E_RNA) where: Base-Base interactions energy: -137.699 where: short stacking energy: -57.895 Base-Backbone interact. energy: -0.340 local terms energy: -66.402701 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -13.406 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -215.327040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.327040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.327040 (E_RNA) where: Base-Base interactions energy: -145.859 where: short stacking energy: -67.646 Base-Backbone interact. energy: -0.370 local terms energy: -69.097745 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -186.927489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.927489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.927489 (E_RNA) where: Base-Base interactions energy: -119.420 where: short stacking energy: -56.136 Base-Backbone interact. energy: 0.749 local terms energy: -68.256711 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -172.497036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.497036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.497036 (E_RNA) where: Base-Base interactions energy: -105.767 where: short stacking energy: -52.254 Base-Backbone interact. energy: -0.417 local terms energy: -66.312618 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -8.164 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -142.884451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.884451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.884451 (E_RNA) where: Base-Base interactions energy: -92.887 where: short stacking energy: -44.683 Base-Backbone interact. energy: -0.257 local terms energy: -49.740425 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -7.609 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -108.442932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.442932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.442932 (E_RNA) where: Base-Base interactions energy: -53.103 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.797 local terms energy: -54.543744 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -9.987 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -92.751040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.751040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.751040 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -30.791 Base-Backbone interact. energy: -0.290 local terms energy: -52.580298 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -83.985107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.985107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.985107 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.549 local terms energy: -45.943989 where: bonds (distance) C4'-P energy: -7.457 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -77.501461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.501461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.501461 (E_RNA) where: Base-Base interactions energy: -34.518 where: short stacking energy: -19.925 Base-Backbone interact. energy: 1.132 local terms energy: -44.115199 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -208.166769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.166769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166769 (E_RNA) where: Base-Base interactions energy: -137.290 where: short stacking energy: -54.770 Base-Backbone interact. energy: -0.179 local terms energy: -70.697317 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -207.860920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.860920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.860920 (E_RNA) where: Base-Base interactions energy: -140.901 where: short stacking energy: -57.931 Base-Backbone interact. energy: -0.048 local terms energy: -66.912409 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -11.862 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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -202.384643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.384643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.384643 (E_RNA) where: Base-Base interactions energy: -135.085 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.005 local terms energy: -67.294157 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -5.956 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -209.443468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.443468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.443468 (E_RNA) where: Base-Base interactions energy: -139.403 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.004 local terms energy: -70.036184 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -170.494434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.494434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.494434 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -56.827 Base-Backbone interact. energy: -0.006 local terms energy: -58.946224 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -14.683 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -151.705481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.705481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.705481 (E_RNA) where: Base-Base interactions energy: -90.831 where: short stacking energy: -43.345 Base-Backbone interact. energy: -0.091 local terms energy: -60.784151 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -12.222 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -96.875888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875888 (E_RNA) where: Base-Base interactions energy: -42.753 where: short stacking energy: -32.888 Base-Backbone interact. energy: -0.294 local terms energy: -53.829103 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -135.725930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.725930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.725930 (E_RNA) where: Base-Base interactions energy: -81.237 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.052 local terms energy: -54.437031 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -6.206 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -87.401210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.401210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.401210 (E_RNA) where: Base-Base interactions energy: -46.969 where: short stacking energy: -30.594 Base-Backbone interact. energy: -0.344 local terms energy: -40.087824 where: bonds (distance) C4'-P energy: -7.520 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: 0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -83.112994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.112994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.112994 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -35.520 Base-Backbone interact. energy: -0.092 local terms energy: -46.340264 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -8.395 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -201.939449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.939449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.939449 (E_RNA) where: Base-Base interactions energy: -139.990 where: short stacking energy: -51.288 Base-Backbone interact. energy: 1.468 local terms energy: -63.417329 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -214.323847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.323847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.323847 (E_RNA) where: Base-Base interactions energy: -143.945 where: short stacking energy: -69.779 Base-Backbone interact. energy: 0.117 local terms energy: -70.495386 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -14.885 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -207.524369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.524369 (E_RNA) where: Base-Base interactions energy: -141.273 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.099 local terms energy: -66.151487 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -214.042089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.042089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.042089 (E_RNA) where: Base-Base interactions energy: -148.811 where: short stacking energy: -64.529 Base-Backbone interact. energy: 0.423 local terms energy: -65.653962 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -172.950377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.950377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.950377 (E_RNA) where: Base-Base interactions energy: -108.672 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.001 local terms energy: -64.276751 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -147.512236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.512236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.512236 (E_RNA) where: Base-Base interactions energy: -91.345 where: short stacking energy: -38.753 Base-Backbone interact. energy: -0.265 local terms energy: -55.902925 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -94.809749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.809749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.809749 (E_RNA) where: Base-Base interactions energy: -49.842 where: short stacking energy: -24.057 Base-Backbone interact. energy: -0.218 local terms energy: -44.749729 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -7.753 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -123.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.770847 (E_RNA) where: Base-Base interactions energy: -72.360 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.032 local terms energy: -51.378667 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -84.985370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.985370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.985370 (E_RNA) where: Base-Base interactions energy: -32.849 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.095 local terms energy: -52.041980 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.716 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -81.442131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.442131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.442131 (E_RNA) where: Base-Base interactions energy: -35.209 where: short stacking energy: -35.209 Base-Backbone interact. energy: -0.108 local terms energy: -46.125090 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -9.425 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -9.920 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -214.140959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.140959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.140959 (E_RNA) where: Base-Base interactions energy: -139.731 where: short stacking energy: -60.252 Base-Backbone interact. energy: 1.244 local terms energy: -75.653772 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -19.033 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -209.227758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.227758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.227758 (E_RNA) where: Base-Base interactions energy: -136.152 where: short stacking energy: -56.629 Base-Backbone interact. energy: 0.290 local terms energy: -73.365972 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -212.215902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.215902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.215902 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -63.655 Base-Backbone interact. energy: -1.020 local terms energy: -62.614384 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -200.468070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.468070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.468070 (E_RNA) where: Base-Base interactions energy: -132.722 where: short stacking energy: -56.584 Base-Backbone interact. energy: -0.002 local terms energy: -67.743355 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -6.047 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -158.917023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.917023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.917023 (E_RNA) where: Base-Base interactions energy: -96.576 where: short stacking energy: -43.061 Base-Backbone interact. energy: -0.347 local terms energy: -61.993830 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -162.015969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.015969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.015969 (E_RNA) where: Base-Base interactions energy: -96.681 where: short stacking energy: -47.728 Base-Backbone interact. energy: -0.039 local terms energy: -65.296317 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -152.833195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.833195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.833195 (E_RNA) where: Base-Base interactions energy: -96.351 where: short stacking energy: -50.137 Base-Backbone interact. energy: -0.882 local terms energy: -55.599975 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -128.890306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.890306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.890306 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -36.240 Base-Backbone interact. energy: -0.874 local terms energy: -56.912805 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -76.153500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.153500 (E_RNA) where: Base-Base interactions energy: -34.305 where: short stacking energy: -34.305 Base-Backbone interact. energy: -0.134 local terms energy: -41.714509 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -74.217090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.217090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.217090 (E_RNA) where: Base-Base interactions energy: -25.698 where: short stacking energy: -24.885 Base-Backbone interact. energy: -0.102 local terms energy: -48.416784 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -8.190 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -218.635084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.635084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.635084 (E_RNA) where: Base-Base interactions energy: -144.507 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.002 local terms energy: -74.125480 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -218.608128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.608128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.608128 (E_RNA) where: Base-Base interactions energy: -146.282 where: short stacking energy: -68.041 Base-Backbone interact. energy: 0.069 local terms energy: -72.395362 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -215.194816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.194816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.194816 (E_RNA) where: Base-Base interactions energy: -145.513 where: short stacking energy: -64.323 Base-Backbone interact. energy: -0.111 local terms energy: -69.570485 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -205.233915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.233915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.233915 (E_RNA) where: Base-Base interactions energy: -145.130 where: short stacking energy: -64.784 Base-Backbone interact. energy: 1.153 local terms energy: -61.257575 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -159.291297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.291297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.291297 (E_RNA) where: Base-Base interactions energy: -99.542 where: short stacking energy: -45.849 Base-Backbone interact. energy: -0.406 local terms energy: -59.343696 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -158.227590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.227590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.227590 (E_RNA) where: Base-Base interactions energy: -84.999 where: short stacking energy: -43.430 Base-Backbone interact. energy: 1.137 local terms energy: -74.365580 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -15.453 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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -111.093772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.093772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.093772 (E_RNA) where: Base-Base interactions energy: -66.736 where: short stacking energy: -29.473 Base-Backbone interact. energy: 1.320 local terms energy: -45.678042 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -7.764 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: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -121.615767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.615767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.615767 (E_RNA) where: Base-Base interactions energy: -70.677 where: short stacking energy: -39.287 Base-Backbone interact. energy: -0.331 local terms energy: -50.607839 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -8.722 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -108.772621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.772621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.772621 (E_RNA) where: Base-Base interactions energy: -58.931 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.721 local terms energy: -49.120371 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -87.439985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.439985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.439985 (E_RNA) where: Base-Base interactions energy: -37.465 where: short stacking energy: -23.773 Base-Backbone interact. energy: -0.848 local terms energy: -49.126517 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -214.554930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.554930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.554930 (E_RNA) where: Base-Base interactions energy: -146.235 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.103 local terms energy: -68.216711 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -7.895 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -229.908600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.908600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.908600 (E_RNA) where: Base-Base interactions energy: -150.068 where: short stacking energy: -70.246 Base-Backbone interact. energy: -0.016 local terms energy: -79.824667 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -21.324 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -201.327352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.327352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.327352 (E_RNA) where: Base-Base interactions energy: -140.286 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.622 local terms energy: -60.420227 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -203.966422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.966422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.966422 (E_RNA) where: Base-Base interactions energy: -131.612 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.218 local terms energy: -72.136285 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -153.064778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.064778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.064778 (E_RNA) where: Base-Base interactions energy: -94.589 where: short stacking energy: -43.560 Base-Backbone interact. energy: -0.031 local terms energy: -58.444305 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -139.955883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.955883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.955883 (E_RNA) where: Base-Base interactions energy: -81.845 where: short stacking energy: -50.367 Base-Backbone interact. energy: -0.143 local terms energy: -57.967569 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -103.833878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.833878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.833878 (E_RNA) where: Base-Base interactions energy: -62.405 where: short stacking energy: -33.889 Base-Backbone interact. energy: 0.485 local terms energy: -41.913857 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -5.861 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -93.222822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.222822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.222822 (E_RNA) where: Base-Base interactions energy: -44.858 where: short stacking energy: -44.811 Base-Backbone interact. energy: -0.084 local terms energy: -48.280565 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -9.778 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -78.967059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.967059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.967059 (E_RNA) where: Base-Base interactions energy: -30.074 where: short stacking energy: -23.557 Base-Backbone interact. energy: -0.101 local terms energy: -48.791909 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -84.761148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.761148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.761148 (E_RNA) where: Base-Base interactions energy: -39.898 where: short stacking energy: -30.505 Base-Backbone interact. energy: -0.372 local terms energy: -44.491646 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -8.876 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -213.621312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.621312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.621312 (E_RNA) where: Base-Base interactions energy: -144.770 where: short stacking energy: -58.825 Base-Backbone interact. energy: -0.320 local terms energy: -68.531528 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -204.252295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.252295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.252295 (E_RNA) where: Base-Base interactions energy: -132.311 where: short stacking energy: -57.606 Base-Backbone interact. energy: -0.060 local terms energy: -71.880873 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -220.052937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.052937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.052937 (E_RNA) where: Base-Base interactions energy: -140.094 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.001 local terms energy: -79.957349 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -20.615 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -195.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.809772 (E_RNA) where: Base-Base interactions energy: -129.856 where: short stacking energy: -56.284 Base-Backbone interact. energy: -0.033 local terms energy: -65.920042 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -12.936 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -143.758103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.758103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.758103 (E_RNA) where: Base-Base interactions energy: -93.936 where: short stacking energy: -38.455 Base-Backbone interact. energy: -0.332 local terms energy: -49.489552 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -3.188 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -134.317136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.317136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.317136 (E_RNA) where: Base-Base interactions energy: -72.659 where: short stacking energy: -48.232 Base-Backbone interact. energy: 0.310 local terms energy: -61.968120 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -14.407 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: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -145.981260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.981260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.981260 (E_RNA) where: Base-Base interactions energy: -87.993 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.419 local terms energy: -57.569442 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -85.154790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.154790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.154790 (E_RNA) where: Base-Base interactions energy: -34.001 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.391 local terms energy: -50.763157 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -2.504 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: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -92.759576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.759576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.759576 (E_RNA) where: Base-Base interactions energy: -42.221 where: short stacking energy: -33.564 Base-Backbone interact. energy: 2.558 local terms energy: -53.097105 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -8.330 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -73.000603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.000603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.000603 (E_RNA) where: Base-Base interactions energy: -36.452 where: short stacking energy: -29.290 Base-Backbone interact. energy: -0.276 local terms energy: -36.272315 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: 0.256 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -211.235054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.235054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.235054 (E_RNA) where: Base-Base interactions energy: -137.481 where: short stacking energy: -60.369 Base-Backbone interact. energy: -0.100 local terms energy: -73.654223 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -17.168 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -215.179999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.179999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.179999 (E_RNA) where: Base-Base interactions energy: -142.459 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.097 local terms energy: -72.624111 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -214.001131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.001131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.001131 (E_RNA) where: Base-Base interactions energy: -138.849 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.002 local terms energy: -75.149394 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -17.654 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -199.895719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.895719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.895719 (E_RNA) where: Base-Base interactions energy: -130.290 where: short stacking energy: -54.192 Base-Backbone interact. energy: 0.939 local terms energy: -70.545146 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -147.580298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.580298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.580298 (E_RNA) where: Base-Base interactions energy: -83.789 where: short stacking energy: -52.819 Base-Backbone interact. energy: -0.188 local terms energy: -63.603435 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -123.205995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.205995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.205995 (E_RNA) where: Base-Base interactions energy: -68.663 where: short stacking energy: -30.212 Base-Backbone interact. energy: -0.267 local terms energy: -54.275424 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -7.110 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: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -134.740719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.740719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.740719 (E_RNA) where: Base-Base interactions energy: -76.935 where: short stacking energy: -46.487 Base-Backbone interact. energy: -0.094 local terms energy: -57.712576 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -6.143 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -91.430927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.430927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.430927 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -29.292 Base-Backbone interact. energy: 0.121 local terms energy: -57.464699 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -8.179 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: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -93.906952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.906952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.906952 (E_RNA) where: Base-Base interactions energy: -44.162 where: short stacking energy: -22.463 Base-Backbone interact. energy: 0.354 local terms energy: -50.099012 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -86.614271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.614271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.614271 (E_RNA) where: Base-Base interactions energy: -43.683 where: short stacking energy: -30.096 Base-Backbone interact. energy: -0.068 local terms energy: -42.862839 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -5.922 flat angles P-C4'-P energy: -6.278 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: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -215.540319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.540319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.540319 (E_RNA) where: Base-Base interactions energy: -148.879 where: short stacking energy: -62.155 Base-Backbone interact. energy: -0.039 local terms energy: -66.622101 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -218.081167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.081167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.081167 (E_RNA) where: Base-Base interactions energy: -140.529 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.303 local terms energy: -77.249194 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -207.000650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.000650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.000650 (E_RNA) where: Base-Base interactions energy: -134.945 where: short stacking energy: -59.425 Base-Backbone interact. energy: -1.017 local terms energy: -71.038781 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -16.694 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -214.047367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.047367 (E_RNA) where: Base-Base interactions energy: -137.875 where: short stacking energy: -61.374 Base-Backbone interact. energy: -0.413 local terms energy: -75.758601 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -155.867490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.867490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.867490 (E_RNA) where: Base-Base interactions energy: -89.847 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.558 local terms energy: -65.462098 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -13.630 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -154.872472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.872472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.872472 (E_RNA) where: Base-Base interactions energy: -85.473 where: short stacking energy: -45.753 Base-Backbone interact. energy: -0.528 local terms energy: -68.871683 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -133.741585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.741585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.741585 (E_RNA) where: Base-Base interactions energy: -79.146 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.080 local terms energy: -54.515035 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.194 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -92.899702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.899702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.899702 (E_RNA) where: Base-Base interactions energy: -49.932 where: short stacking energy: -29.610 Base-Backbone interact. energy: -0.674 local terms energy: -42.293359 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -91.272513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272513 (E_RNA) where: Base-Base interactions energy: -32.881 where: short stacking energy: -32.342 Base-Backbone interact. energy: -0.322 local terms energy: -58.069802 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -80.262440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.262440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.262440 (E_RNA) where: Base-Base interactions energy: -28.145 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.096 local terms energy: -52.021770 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -4.459 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: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -220.867612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.867612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.867612 (E_RNA) where: Base-Base interactions energy: -149.459 where: short stacking energy: -68.483 Base-Backbone interact. energy: -0.706 local terms energy: -70.702695 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -209.001422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.001422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.001422 (E_RNA) where: Base-Base interactions energy: -144.291 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.164 local terms energy: -64.545813 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -208.840764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.840764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.840764 (E_RNA) where: Base-Base interactions energy: -141.683 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.735 local terms energy: -66.423042 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -20.147 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -206.521364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.521364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.521364 (E_RNA) where: Base-Base interactions energy: -131.083 where: short stacking energy: -64.290 Base-Backbone interact. energy: 0.718 local terms energy: -76.156042 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -10.990 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -150.021683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.021683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.021683 (E_RNA) where: Base-Base interactions energy: -94.378 where: short stacking energy: -52.944 Base-Backbone interact. energy: -0.101 local terms energy: -55.543017 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -12.057 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: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -146.175766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.175766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.175766 (E_RNA) where: Base-Base interactions energy: -86.059 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.051 local terms energy: -60.066016 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -110.186687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.186687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.186687 (E_RNA) where: Base-Base interactions energy: -52.371 where: short stacking energy: -32.570 Base-Backbone interact. energy: -0.460 local terms energy: -57.356024 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -127.956693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.956693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.956693 (E_RNA) where: Base-Base interactions energy: -73.676 where: short stacking energy: -42.259 Base-Backbone interact. energy: -0.019 local terms energy: -54.261211 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -90.969954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.969954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.969954 (E_RNA) where: Base-Base interactions energy: -33.889 where: short stacking energy: -28.761 Base-Backbone interact. energy: -1.058 local terms energy: -56.023115 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -77.267953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.267953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.267953 (E_RNA) where: Base-Base interactions energy: -28.522 where: short stacking energy: -25.020 Base-Backbone interact. energy: -0.411 local terms energy: -48.334517 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -8.912 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -230.650269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.650269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.650269 (E_RNA) where: Base-Base interactions energy: -154.309 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.001 local terms energy: -76.341061 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -19.579 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -218.757128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.757128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.757128 (E_RNA) where: Base-Base interactions energy: -149.579 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.104 local terms energy: -69.073834 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -197.886662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.886662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.886662 (E_RNA) where: Base-Base interactions energy: -132.521 where: short stacking energy: -63.404 Base-Backbone interact. energy: -0.066 local terms energy: -65.299674 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -15.671 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -203.201493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.201493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.201493 (E_RNA) where: Base-Base interactions energy: -129.185 where: short stacking energy: -50.574 Base-Backbone interact. energy: -0.912 local terms energy: -73.105311 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -149.003701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.003701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.003701 (E_RNA) where: Base-Base interactions energy: -90.622 where: short stacking energy: -42.790 Base-Backbone interact. energy: 0.170 local terms energy: -58.551384 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -8.242 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -136.191534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.191534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.191534 (E_RNA) where: Base-Base interactions energy: -86.588 where: short stacking energy: -54.040 Base-Backbone interact. energy: -0.191 local terms energy: -49.412137 where: bonds (distance) C4'-P energy: -7.065 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -104.584321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.584321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.584321 (E_RNA) where: Base-Base interactions energy: -49.131 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.238 local terms energy: -55.214881 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -9.677 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -130.637840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.637840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.637840 (E_RNA) where: Base-Base interactions energy: -75.844 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.131 local terms energy: -54.663389 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -88.301886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.301886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.301886 (E_RNA) where: Base-Base interactions energy: -43.155 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.114 local terms energy: -45.032524 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -5.966 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -76.987269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.987269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.987269 (E_RNA) where: Base-Base interactions energy: -35.133 where: short stacking energy: -22.613 Base-Backbone interact. energy: -0.028 local terms energy: -41.826248 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -3.041 tors. eta vs tors. theta energy: -0.748 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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -223.122766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.122766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.122766 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -72.674 Base-Backbone interact. energy: 0.708 local terms energy: -76.491812 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -21.395 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: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -221.226294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.226294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.226294 (E_RNA) where: Base-Base interactions energy: -142.904 where: short stacking energy: -71.931 Base-Backbone interact. energy: -1.043 local terms energy: -77.279286 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -214.078506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.078506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.078506 (E_RNA) where: Base-Base interactions energy: -150.108 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.039 local terms energy: -63.932116 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -198.117824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.117824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.117824 (E_RNA) where: Base-Base interactions energy: -126.954 where: short stacking energy: -63.150 Base-Backbone interact. energy: -0.332 local terms energy: -70.831116 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -157.701267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.701267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.701267 (E_RNA) where: Base-Base interactions energy: -98.572 where: short stacking energy: -42.967 Base-Backbone interact. energy: -1.829 local terms energy: -57.300127 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -140.240742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.240742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.240742 (E_RNA) where: Base-Base interactions energy: -86.258 where: short stacking energy: -48.858 Base-Backbone interact. energy: -0.483 local terms energy: -53.499822 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -106.247397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.247397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.247397 (E_RNA) where: Base-Base interactions energy: -48.043 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.695 local terms energy: -57.508990 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -112.638547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.638547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.638547 (E_RNA) where: Base-Base interactions energy: -53.299 where: short stacking energy: -49.127 Base-Backbone interact. energy: -0.006 local terms energy: -59.333111 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -16.919 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -83.001224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.001224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.001224 (E_RNA) where: Base-Base interactions energy: -27.897 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.006 local terms energy: -55.097943 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -6.328 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -93.197156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.197156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.197156 (E_RNA) where: Base-Base interactions energy: -33.811 where: short stacking energy: -29.842 Base-Backbone interact. energy: 0.468 local terms energy: -59.854445 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -12.428 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -219.803515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.803515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.803515 (E_RNA) where: Base-Base interactions energy: -146.850 where: short stacking energy: -68.926 Base-Backbone interact. energy: 1.844 local terms energy: -74.797150 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -219.590039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.590039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.590039 (E_RNA) where: Base-Base interactions energy: -142.879 where: short stacking energy: -65.005 Base-Backbone interact. energy: -0.004 local terms energy: -76.706308 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -19.134 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -211.133430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.133430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.133430 (E_RNA) where: Base-Base interactions energy: -140.703 where: short stacking energy: -67.630 Base-Backbone interact. energy: -1.624 local terms energy: -68.806366 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -207.023422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.023422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.023422 (E_RNA) where: Base-Base interactions energy: -143.906 where: short stacking energy: -62.311 Base-Backbone interact. energy: -0.004 local terms energy: -63.113750 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -10.085 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -156.057220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.057220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.057220 (E_RNA) where: Base-Base interactions energy: -96.848 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.080 local terms energy: -59.128948 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.231 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -122.511893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.511893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.511893 (E_RNA) where: Base-Base interactions energy: -54.532 where: short stacking energy: -43.262 Base-Backbone interact. energy: -0.121 local terms energy: -67.858867 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -119.898326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.898326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.898326 (E_RNA) where: Base-Base interactions energy: -78.311 where: short stacking energy: -34.955 Base-Backbone interact. energy: -0.364 local terms energy: -41.223509 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: 1.356 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -93.441552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.441552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.441552 (E_RNA) where: Base-Base interactions energy: -42.482 where: short stacking energy: -32.365 Base-Backbone interact. energy: -0.124 local terms energy: -50.834882 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -112.582779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.582779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.582779 (E_RNA) where: Base-Base interactions energy: -66.664 where: short stacking energy: -23.568 Base-Backbone interact. energy: -0.070 local terms energy: -45.849279 where: bonds (distance) C4'-P energy: -7.449 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -2.308 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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -83.517145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.517145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.517145 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.387 local terms energy: -45.550508 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -6.145 flat angles P-C4'-P energy: -3.693 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: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -213.130235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.130235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.130235 (E_RNA) where: Base-Base interactions energy: -142.263 where: short stacking energy: -64.310 Base-Backbone interact. energy: 1.580 local terms energy: -72.446598 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -207.113537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.113537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.113537 (E_RNA) where: Base-Base interactions energy: -135.696 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.005 local terms energy: -71.412766 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -203.931272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.931272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.931272 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.077 local terms energy: -67.993952 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -215.798129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.798129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.798129 (E_RNA) where: Base-Base interactions energy: -146.147 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.125 local terms energy: -69.525631 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -181.853242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.853242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.853242 (E_RNA) where: Base-Base interactions energy: -113.122 where: short stacking energy: -57.341 Base-Backbone interact. energy: -0.789 local terms energy: -67.941624 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -133.717069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.717069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.717069 (E_RNA) where: Base-Base interactions energy: -77.360 where: short stacking energy: -49.435 Base-Backbone interact. energy: -0.182 local terms energy: -56.175092 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -129.517941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.517941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.517941 (E_RNA) where: Base-Base interactions energy: -82.495 where: short stacking energy: -43.909 Base-Backbone interact. energy: -0.069 local terms energy: -46.953887 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -6.266 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -82.808402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.808402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.808402 (E_RNA) where: Base-Base interactions energy: -41.163 where: short stacking energy: -29.385 Base-Backbone interact. energy: 0.739 local terms energy: -42.384465 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -10.175 flat angles P-C4'-P energy: -1.011 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -97.466445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.466445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.466445 (E_RNA) where: Base-Base interactions energy: -44.303 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.672 local terms energy: -52.490968 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -90.786652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.786652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.786652 (E_RNA) where: Base-Base interactions energy: -35.149 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.343 local terms energy: -55.294814 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -5.692 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -6.429 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: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -217.882934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.882934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.882934 (E_RNA) where: Base-Base interactions energy: -140.237 where: short stacking energy: -72.679 Base-Backbone interact. energy: -0.457 local terms energy: -77.188866 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -206.336999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.336999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.336999 (E_RNA) where: Base-Base interactions energy: -138.945 where: short stacking energy: -60.692 Base-Backbone interact. energy: 1.433 local terms energy: -68.824930 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -209.970879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.970879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.970879 (E_RNA) where: Base-Base interactions energy: -136.041 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.863 local terms energy: -73.066506 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -201.347900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.347900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.347900 (E_RNA) where: Base-Base interactions energy: -130.747 where: short stacking energy: -59.253 Base-Backbone interact. energy: -0.003 local terms energy: -70.598520 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -19.094 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -162.990932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.990932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.990932 (E_RNA) where: Base-Base interactions energy: -102.384 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.334 local terms energy: -60.273247 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -137.504063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.504063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.504063 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -52.224 Base-Backbone interact. energy: -0.077 local terms energy: -54.963441 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -153.720716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.720716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.720716 (E_RNA) where: Base-Base interactions energy: -101.047 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.125 local terms energy: -52.548701 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -87.568925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.568925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.568925 (E_RNA) where: Base-Base interactions energy: -31.993 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.103 local terms energy: -55.472475 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -93.532395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.532395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.532395 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -32.081 Base-Backbone interact. energy: -0.073 local terms energy: -60.096411 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -5.069 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -78.441532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.441532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.441532 (E_RNA) where: Base-Base interactions energy: -30.720 where: short stacking energy: -24.763 Base-Backbone interact. energy: 0.586 local terms energy: -48.306773 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -2.799 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: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -222.499032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.499032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.499032 (E_RNA) where: Base-Base interactions energy: -147.693 where: short stacking energy: -63.902 Base-Backbone interact. energy: -0.284 local terms energy: -74.522032 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -16.355 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -212.496059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.496059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.496059 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -64.392 Base-Backbone interact. energy: -0.006 local terms energy: -70.455117 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -213.368524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.368524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.368524 (E_RNA) where: Base-Base interactions energy: -134.936 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.010 local terms energy: -78.422489 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -204.312876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.312876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.312876 (E_RNA) where: Base-Base interactions energy: -136.483 where: short stacking energy: -63.121 Base-Backbone interact. energy: -0.101 local terms energy: -67.728616 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -18.341 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -159.442341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.442341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.442341 (E_RNA) where: Base-Base interactions energy: -93.566 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.002 local terms energy: -65.874416 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -142.421672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.421672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.421672 (E_RNA) where: Base-Base interactions energy: -78.380 where: short stacking energy: -52.422 Base-Backbone interact. energy: -0.047 local terms energy: -63.994620 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -143.949621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.949621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.949621 (E_RNA) where: Base-Base interactions energy: -86.011 where: short stacking energy: -43.136 Base-Backbone interact. energy: -0.008 local terms energy: -57.931113 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -84.946162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.946162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.946162 (E_RNA) where: Base-Base interactions energy: -35.007 where: short stacking energy: -32.331 Base-Backbone interact. energy: -0.060 local terms energy: -49.878514 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -84.208887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.208887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.208887 (E_RNA) where: Base-Base interactions energy: -31.732 where: short stacking energy: -27.045 Base-Backbone interact. energy: -0.455 local terms energy: -52.021447 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -10.840 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -78.522257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.522257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.522257 (E_RNA) where: Base-Base interactions energy: -30.863 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.179 local terms energy: -47.480221 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -228.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.959902 (E_RNA) where: Base-Base interactions energy: -158.722 where: short stacking energy: -72.877 Base-Backbone interact. energy: -0.470 local terms energy: -69.768149 where: bonds (distance) C4'-P energy: -7.392 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -11.089 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -216.245547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.245547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.245547 (E_RNA) where: Base-Base interactions energy: -143.984 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.651 local terms energy: -71.610876 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -11.912 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -219.024229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.024229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.024229 (E_RNA) where: Base-Base interactions energy: -143.300 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.705 local terms energy: -75.018957 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -207.097151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.097151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.097151 (E_RNA) where: Base-Base interactions energy: -133.759 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.129 local terms energy: -73.209075 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -154.317732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.317732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.317732 (E_RNA) where: Base-Base interactions energy: -100.083 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.059 local terms energy: -54.175885 where: bonds (distance) C4'-P energy: -7.128 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -148.105779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.105779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.105779 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -43.408 Base-Backbone interact. energy: -0.150 local terms energy: -66.951302 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -12.884 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -132.623063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.623063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.623063 (E_RNA) where: Base-Base interactions energy: -78.310 where: short stacking energy: -40.653 Base-Backbone interact. energy: -0.721 local terms energy: -53.592014 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -2.870 tors. eta vs tors. theta energy: -8.268 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -106.436024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.436024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.436024 (E_RNA) where: Base-Base interactions energy: -60.646 where: short stacking energy: -38.545 Base-Backbone interact. energy: -0.180 local terms energy: -45.609861 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -7.629 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -84.028140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.028140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.028140 (E_RNA) where: Base-Base interactions energy: -28.522 where: short stacking energy: -28.522 Base-Backbone interact. energy: 1.607 local terms energy: -57.113142 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -7.420 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -83.818126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.818126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.818126 (E_RNA) where: Base-Base interactions energy: -33.569 where: short stacking energy: -30.089 Base-Backbone interact. energy: -0.204 local terms energy: -50.045102 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -6.645 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -222.772287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.772287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.772287 (E_RNA) where: Base-Base interactions energy: -144.088 where: short stacking energy: -63.088 Base-Backbone interact. energy: -0.294 local terms energy: -78.390828 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -226.594406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.594406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.594406 (E_RNA) where: Base-Base interactions energy: -151.493 where: short stacking energy: -71.685 Base-Backbone interact. energy: -0.006 local terms energy: -75.095742 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -206.953224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.953224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.953224 (E_RNA) where: Base-Base interactions energy: -138.048 where: short stacking energy: -57.949 Base-Backbone interact. energy: -0.002 local terms energy: -68.903258 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -6.390 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -209.119954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.119954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119954 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -66.906 Base-Backbone interact. energy: -0.701 local terms energy: -71.744256 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -152.692894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.692894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.692894 (E_RNA) where: Base-Base interactions energy: -97.613 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.270 local terms energy: -54.808979 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -136.729648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.729648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.729648 (E_RNA) where: Base-Base interactions energy: -70.969 where: short stacking energy: -37.173 Base-Backbone interact. energy: -0.410 local terms energy: -65.350217 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -137.801632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.801632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.801632 (E_RNA) where: Base-Base interactions energy: -82.023 where: short stacking energy: -49.261 Base-Backbone interact. energy: -0.081 local terms energy: -55.697553 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -85.530585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.530585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.530585 (E_RNA) where: Base-Base interactions energy: -34.338 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.174 local terms energy: -51.018489 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -83.000156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.000156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.000156 (E_RNA) where: Base-Base interactions energy: -28.173 where: short stacking energy: -28.173 Base-Backbone interact. energy: 2.325 local terms energy: -57.151889 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -4.099 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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -83.194748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.194748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.194748 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.067 local terms energy: -50.859616 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -5.843 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -224.534893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.534893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.534893 (E_RNA) where: Base-Base interactions energy: -151.741 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.001 local terms energy: -72.793622 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -216.692415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.692415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.692415 (E_RNA) where: Base-Base interactions energy: -144.696 where: short stacking energy: -67.324 Base-Backbone interact. energy: -0.007 local terms energy: -71.989952 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -17.635 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -208.324453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.324453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.324453 (E_RNA) where: Base-Base interactions energy: -135.393 where: short stacking energy: -63.130 Base-Backbone interact. energy: -0.375 local terms energy: -72.556194 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -191.061294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.061294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.061294 (E_RNA) where: Base-Base interactions energy: -119.707 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.020 local terms energy: -71.334622 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -159.380478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.380478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.380478 (E_RNA) where: Base-Base interactions energy: -103.539 where: short stacking energy: -45.310 Base-Backbone interact. energy: -0.635 local terms energy: -55.206532 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -144.016071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.016071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.016071 (E_RNA) where: Base-Base interactions energy: -83.028 where: short stacking energy: -49.596 Base-Backbone interact. energy: -0.039 local terms energy: -60.948544 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -12.300 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -139.642531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.642531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.642531 (E_RNA) where: Base-Base interactions energy: -72.225 where: short stacking energy: -46.986 Base-Backbone interact. energy: -0.007 local terms energy: -67.409820 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -90.584857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.584857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.584857 (E_RNA) where: Base-Base interactions energy: -45.973 where: short stacking energy: -33.123 Base-Backbone interact. energy: 1.631 local terms energy: -46.242091 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -3.032 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -85.878725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.878725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.878725 (E_RNA) where: Base-Base interactions energy: -32.334 where: short stacking energy: -31.567 Base-Backbone interact. energy: 1.715 local terms energy: -55.259550 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -5.452 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: 345 Temperature: 1.350000 Total energy: -79.096630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.096630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.096630 (E_RNA) where: Base-Base interactions energy: -32.715 where: short stacking energy: -22.782 Base-Backbone interact. energy: -0.379 local terms energy: -46.003609 where: bonds (distance) C4'-P energy: -7.918 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -5.023 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -234.047419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.047419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.047419 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -71.744 Base-Backbone interact. energy: -0.278 local terms energy: -81.249490 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -215.763020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.763020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.763020 (E_RNA) where: Base-Base interactions energy: -139.524 where: short stacking energy: -59.934 Base-Backbone interact. energy: -1.144 local terms energy: -75.094872 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -17.985 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: 346 Temperature: 1.000000 Total energy: -211.737210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.737210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.737210 (E_RNA) where: Base-Base interactions energy: -135.136 where: short stacking energy: -64.409 Base-Backbone interact. energy: -0.457 local terms energy: -76.145107 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -186.234141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.234141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.234141 (E_RNA) where: Base-Base interactions energy: -115.855 where: short stacking energy: -63.132 Base-Backbone interact. energy: -0.086 local terms energy: -70.293301 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -161.282050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.282050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.282050 (E_RNA) where: Base-Base interactions energy: -97.799 where: short stacking energy: -41.750 Base-Backbone interact. energy: -0.282 local terms energy: -63.200576 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -167.296772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.296772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.296772 (E_RNA) where: Base-Base interactions energy: -115.598 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.355 local terms energy: -51.343581 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -129.687660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.687660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.687660 (E_RNA) where: Base-Base interactions energy: -67.350 where: short stacking energy: -37.851 Base-Backbone interact. energy: -0.115 local terms energy: -62.221819 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -83.386334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.386334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.386334 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -36.371 Base-Backbone interact. energy: -0.461 local terms energy: -46.553868 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -6.403 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -2.806 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -92.310773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.310773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.310773 (E_RNA) where: Base-Base interactions energy: -37.888 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.016 local terms energy: -54.406966 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -75.161458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.161458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.161458 (E_RNA) where: Base-Base interactions energy: -23.621 where: short stacking energy: -20.236 Base-Backbone interact. energy: -0.029 local terms energy: -51.511378 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -230.109434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.109434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.109434 (E_RNA) where: Base-Base interactions energy: -153.865 where: short stacking energy: -71.970 Base-Backbone interact. energy: -0.463 local terms energy: -75.780961 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -19.865 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: 347 Temperature: 0.950000 Total energy: -219.730987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.730987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.730987 (E_RNA) where: Base-Base interactions energy: -143.607 where: short stacking energy: -68.236 Base-Backbone interact. energy: -0.005 local terms energy: -76.118609 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -217.715969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.715969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.715969 (E_RNA) where: Base-Base interactions energy: -149.912 where: short stacking energy: -69.916 Base-Backbone interact. energy: 0.387 local terms energy: -68.190552 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -210.115159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.115159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.115159 (E_RNA) where: Base-Base interactions energy: -136.557 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.292 local terms energy: -73.265627 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -151.767056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.767056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.767056 (E_RNA) where: Base-Base interactions energy: -92.071 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.120 local terms energy: -59.575804 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -170.072005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.072005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.072005 (E_RNA) where: Base-Base interactions energy: -107.728 where: short stacking energy: -46.272 Base-Backbone interact. energy: -0.101 local terms energy: -62.242542 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -95.289348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.289348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.289348 (E_RNA) where: Base-Base interactions energy: -45.855 where: short stacking energy: -29.984 Base-Backbone interact. energy: -0.171 local terms energy: -49.262974 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -91.099842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.099842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.099842 (E_RNA) where: Base-Base interactions energy: -42.931 where: short stacking energy: -37.811 Base-Backbone interact. energy: -0.100 local terms energy: -48.068581 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -4.738 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -87.581004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.581004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.581004 (E_RNA) where: Base-Base interactions energy: -33.559 where: short stacking energy: -31.013 Base-Backbone interact. energy: 0.887 local terms energy: -54.908372 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -4.649 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -81.207727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.207727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.207727 (E_RNA) where: Base-Base interactions energy: -36.319 where: short stacking energy: -21.758 Base-Backbone interact. energy: -0.128 local terms energy: -44.760142 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -222.789527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.789527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.789527 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.002 local terms energy: -76.575139 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -19.851 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -214.061625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.061625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.061625 (E_RNA) where: Base-Base interactions energy: -141.989 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.005 local terms energy: -72.068153 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -212.121385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121385 (E_RNA) where: Base-Base interactions energy: -145.676 where: short stacking energy: -70.191 Base-Backbone interact. energy: -0.332 local terms energy: -66.113708 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -20.057 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -193.388840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.388840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.388840 (E_RNA) where: Base-Base interactions energy: -123.515 where: short stacking energy: -64.742 Base-Backbone interact. energy: -0.002 local terms energy: -69.872595 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -17.501 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -172.984611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.984611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.984611 (E_RNA) where: Base-Base interactions energy: -116.209 where: short stacking energy: -46.363 Base-Backbone interact. energy: -1.316 local terms energy: -55.459296 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -7.862 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -154.534239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.534239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.534239 (E_RNA) where: Base-Base interactions energy: -95.089 where: short stacking energy: -52.908 Base-Backbone interact. energy: 0.058 local terms energy: -59.502681 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -86.487160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.487160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.487160 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.181 local terms energy: -53.512800 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -1.053 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -97.747644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.747644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.747644 (E_RNA) where: Base-Base interactions energy: -42.423 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.115 local terms energy: -55.210245 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -78.465946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.465946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.465946 (E_RNA) where: Base-Base interactions energy: -28.633 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.306 local terms energy: -49.527097 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -2.474 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: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -83.474089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.474089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.474089 (E_RNA) where: Base-Base interactions energy: -33.106 where: short stacking energy: -18.527 Base-Backbone interact. energy: -0.141 local terms energy: -50.227074 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -216.399722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.399722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.399722 (E_RNA) where: Base-Base interactions energy: -141.060 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.105 local terms energy: -75.234680 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -225.079480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.079480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.079480 (E_RNA) where: Base-Base interactions energy: -149.150 where: short stacking energy: -68.620 Base-Backbone interact. energy: -0.316 local terms energy: -75.613831 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -214.234757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.234757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.234757 (E_RNA) where: Base-Base interactions energy: -144.477 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.014 local terms energy: -69.744158 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -216.593505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.593505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.593505 (E_RNA) where: Base-Base interactions energy: -140.671 where: short stacking energy: -63.896 Base-Backbone interact. energy: 0.051 local terms energy: -75.973403 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -187.288832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.288832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.288832 (E_RNA) where: Base-Base interactions energy: -128.226 where: short stacking energy: -52.937 Base-Backbone interact. energy: -0.754 local terms energy: -58.308702 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -101.631936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.631936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.631936 (E_RNA) where: Base-Base interactions energy: -43.665 where: short stacking energy: -37.741 Base-Backbone interact. energy: -0.889 local terms energy: -57.077721 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -7.708 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -135.071854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.071854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.071854 (E_RNA) where: Base-Base interactions energy: -92.787 where: short stacking energy: -46.006 Base-Backbone interact. energy: -0.134 local terms energy: -42.151413 where: bonds (distance) C4'-P energy: -8.556 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -93.658231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.658231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.658231 (E_RNA) where: Base-Base interactions energy: -38.581 where: short stacking energy: -38.581 Base-Backbone interact. energy: -0.084 local terms energy: -54.993138 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -86.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.652196 (E_RNA) where: Base-Base interactions energy: -29.631 where: short stacking energy: -25.377 Base-Backbone interact. energy: -0.345 local terms energy: -56.675616 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -3.192 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -88.024413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.024413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.024413 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -34.671 Base-Backbone interact. energy: -0.616 local terms energy: -52.737087 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -10.316 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -216.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.890936 (E_RNA) where: Base-Base interactions energy: -139.121 where: short stacking energy: -59.927 Base-Backbone interact. energy: -1.486 local terms energy: -76.284289 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -218.522779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.522779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.522779 (E_RNA) where: Base-Base interactions energy: -149.893 where: short stacking energy: -66.754 Base-Backbone interact. energy: -0.957 local terms energy: -67.673142 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -208.332094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.332094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332094 (E_RNA) where: Base-Base interactions energy: -136.837 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.240 local terms energy: -71.254600 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -18.095 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -215.940757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.940757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.940757 (E_RNA) where: Base-Base interactions energy: -144.880 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.242 local terms energy: -70.818437 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -16.940 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -190.500630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.500630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.500630 (E_RNA) where: Base-Base interactions energy: -122.322 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.194 local terms energy: -67.984908 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -102.725923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.725923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.725923 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -41.478 Base-Backbone interact. energy: -0.064 local terms energy: -54.904608 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -146.702074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.702074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.702074 (E_RNA) where: Base-Base interactions energy: -81.241 where: short stacking energy: -48.014 Base-Backbone interact. energy: 0.257 local terms energy: -65.717372 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -99.467585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.467585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.467585 (E_RNA) where: Base-Base interactions energy: -47.315 where: short stacking energy: -45.144 Base-Backbone interact. energy: 0.928 local terms energy: -53.080852 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -8.613 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -90.836683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.836683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.836683 (E_RNA) where: Base-Base interactions energy: -40.950 where: short stacking energy: -33.152 Base-Backbone interact. energy: 0.381 local terms energy: -50.267269 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -3.499 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -7.746 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: 350 Temperature: 1.350000 Total energy: -77.480352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.480352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.480352 (E_RNA) where: Base-Base interactions energy: -28.999 where: short stacking energy: -27.066 Base-Backbone interact. energy: 2.052 local terms energy: -50.533903 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -1.869 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -213.781572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.781572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.781572 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.176 local terms energy: -75.603597 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -16.686 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -222.940974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.940974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.940974 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.593 local terms energy: -83.286242 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -211.505606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.505606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.505606 (E_RNA) where: Base-Base interactions energy: -142.006 where: short stacking energy: -48.666 Base-Backbone interact. energy: -0.425 local terms energy: -69.074518 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -13.005 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -198.537566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.537566 (E_RNA) where: Base-Base interactions energy: -138.718 where: short stacking energy: -61.244 Base-Backbone interact. energy: -0.072 local terms energy: -59.747653 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -10.340 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -193.084928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.084928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.084928 (E_RNA) where: Base-Base interactions energy: -123.289 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.015 local terms energy: -69.781511 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -10.456 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -139.958978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.958978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.958978 (E_RNA) where: Base-Base interactions energy: -78.667 where: short stacking energy: -35.489 Base-Backbone interact. energy: -0.017 local terms energy: -61.275555 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -99.614277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.614277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.614277 (E_RNA) where: Base-Base interactions energy: -49.168 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.132 local terms energy: -50.314210 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -91.213320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.213320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.213320 (E_RNA) where: Base-Base interactions energy: -33.350 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.004 local terms energy: -57.859768 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -3.639 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -85.541319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.541319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.541319 (E_RNA) where: Base-Base interactions energy: -39.350 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.126 local terms energy: -46.065548 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -4.972 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -6.136 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -87.634188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.634188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.634188 (E_RNA) where: Base-Base interactions energy: -40.450 where: short stacking energy: -27.600 Base-Backbone interact. energy: -0.197 local terms energy: -46.986870 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -224.255253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.255253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.255253 (E_RNA) where: Base-Base interactions energy: -157.067 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.002 local terms energy: -67.186622 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -215.148408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.148408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.148408 (E_RNA) where: Base-Base interactions energy: -139.546 where: short stacking energy: -61.430 Base-Backbone interact. energy: 1.378 local terms energy: -76.980201 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -208.617106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.617106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.617106 (E_RNA) where: Base-Base interactions energy: -139.835 where: short stacking energy: -60.613 Base-Backbone interact. energy: 0.019 local terms energy: -68.801407 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -199.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.845392 (E_RNA) where: Base-Base interactions energy: -128.748 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.060 local terms energy: -71.038110 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -148.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.785586 (E_RNA) where: Base-Base interactions energy: -86.621 where: short stacking energy: -47.727 Base-Backbone interact. energy: -0.036 local terms energy: -62.128682 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -205.219948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.219948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.219948 (E_RNA) where: Base-Base interactions energy: -133.873 where: short stacking energy: -62.798 Base-Backbone interact. energy: 0.045 local terms energy: -71.391758 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -9.002 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -19.911 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -102.823885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.823885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.823885 (E_RNA) where: Base-Base interactions energy: -50.055 where: short stacking energy: -26.317 Base-Backbone interact. energy: -0.009 local terms energy: -52.760294 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 2.348 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: 352 Temperature: 1.250000 Total energy: -87.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.476917 (E_RNA) where: Base-Base interactions energy: -40.850 where: short stacking energy: -34.798 Base-Backbone interact. energy: -0.268 local terms energy: -46.359029 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -2.165 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -91.258303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.258303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.258303 (E_RNA) where: Base-Base interactions energy: -42.679 where: short stacking energy: -26.816 Base-Backbone interact. energy: -1.090 local terms energy: -47.488360 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -81.282549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.282549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.282549 (E_RNA) where: Base-Base interactions energy: -41.863 where: short stacking energy: -20.593 Base-Backbone interact. energy: -0.006 local terms energy: -39.414096 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -5.451 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -226.604236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.604236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.604236 (E_RNA) where: Base-Base interactions energy: -156.287 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.007 local terms energy: -70.310223 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -214.400568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.400568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.400568 (E_RNA) where: Base-Base interactions energy: -141.476 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.018 local terms energy: -72.906449 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -209.243536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.243536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.243536 (E_RNA) where: Base-Base interactions energy: -137.520 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.006 local terms energy: -71.717628 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -210.125983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.125983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.125983 (E_RNA) where: Base-Base interactions energy: -139.905 where: short stacking energy: -65.145 Base-Backbone interact. energy: -0.238 local terms energy: -69.982219 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -14.263 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -147.521322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.521322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.521322 (E_RNA) where: Base-Base interactions energy: -90.114 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.004 local terms energy: -57.403356 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -10.355 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -191.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.565380 (E_RNA) where: Base-Base interactions energy: -123.499 where: short stacking energy: -52.224 Base-Backbone interact. energy: 1.766 local terms energy: -69.831916 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -108.194192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.194192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.194192 (E_RNA) where: Base-Base interactions energy: -48.461 where: short stacking energy: -33.098 Base-Backbone interact. energy: -1.039 local terms energy: -58.694044 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -5.074 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: 353 Temperature: 1.250000 Total energy: -96.277499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.277499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.277499 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.426 local terms energy: -59.716580 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -11.804 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -86.635955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.635955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.635955 (E_RNA) where: Base-Base interactions energy: -34.698 where: short stacking energy: -34.083 Base-Backbone interact. energy: -0.194 local terms energy: -51.743596 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -68.903667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.903667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.903667 (E_RNA) where: Base-Base interactions energy: -21.360 where: short stacking energy: -18.093 Base-Backbone interact. energy: -0.218 local terms energy: -47.325764 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: 4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -226.579707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.579707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.579707 (E_RNA) where: Base-Base interactions energy: -152.366 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.033 local terms energy: -74.181488 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -217.142559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.142559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.142559 (E_RNA) where: Base-Base interactions energy: -138.471 where: short stacking energy: -61.639 Base-Backbone interact. energy: -0.010 local terms energy: -78.661076 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -204.450839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.450839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.450839 (E_RNA) where: Base-Base interactions energy: -136.486 where: short stacking energy: -62.605 Base-Backbone interact. energy: -0.104 local terms energy: -67.860728 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -213.886587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.886587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.886587 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.774 local terms energy: -72.616207 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -17.885 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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -173.803675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.803675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.803675 (E_RNA) where: Base-Base interactions energy: -116.683 where: short stacking energy: -57.206 Base-Backbone interact. energy: -0.080 local terms energy: -57.040466 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -11.118 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -135.000593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.000593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.000593 (E_RNA) where: Base-Base interactions energy: -76.306 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.007 local terms energy: -58.687785 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -97.858935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.858935 (E_RNA) where: Base-Base interactions energy: -36.426 where: short stacking energy: -36.426 Base-Backbone interact. energy: -0.018 local terms energy: -61.414832 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -90.445279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.445279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.445279 (E_RNA) where: Base-Base interactions energy: -39.303 where: short stacking energy: -31.697 Base-Backbone interact. energy: 1.570 local terms energy: -52.712414 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -89.546344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.546344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.546344 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.077 local terms energy: -45.921990 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -78.872055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.872055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.872055 (E_RNA) where: Base-Base interactions energy: -33.850 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.402 local terms energy: -44.619899 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -9.270 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -226.126707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.126707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.126707 (E_RNA) where: Base-Base interactions energy: -152.242 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.001 local terms energy: -73.883148 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -216.624319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.624319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.624319 (E_RNA) where: Base-Base interactions energy: -139.315 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.082 local terms energy: -77.227754 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -216.981080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.981080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.981080 (E_RNA) where: Base-Base interactions energy: -139.054 where: short stacking energy: -64.570 Base-Backbone interact. energy: -0.029 local terms energy: -77.897428 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -205.403387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.403387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403387 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.572 local terms energy: -66.394045 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -185.085995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.085995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.085995 (E_RNA) where: Base-Base interactions energy: -120.879 where: short stacking energy: -64.403 Base-Backbone interact. energy: 0.411 local terms energy: -64.618357 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -98.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.886841 (E_RNA) where: Base-Base interactions energy: -45.779 where: short stacking energy: -30.856 Base-Backbone interact. energy: -1.190 local terms energy: -51.918142 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -151.667306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.667306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.667306 (E_RNA) where: Base-Base interactions energy: -91.135 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.002 local terms energy: -60.530184 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -90.378686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.378686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.378686 (E_RNA) where: Base-Base interactions energy: -40.740 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.259 local terms energy: -49.379938 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -6.803 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -73.625093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.625093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.625093 (E_RNA) where: Base-Base interactions energy: -30.516 where: short stacking energy: -16.096 Base-Backbone interact. energy: 0.661 local terms energy: -43.769594 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -73.744528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.744528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.744528 (E_RNA) where: Base-Base interactions energy: -30.053 where: short stacking energy: -28.733 Base-Backbone interact. energy: 0.181 local terms energy: -43.872018 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -1.144 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -221.383479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.383479 (E_RNA) where: Base-Base interactions energy: -149.670 where: short stacking energy: -62.134 Base-Backbone interact. energy: -0.045 local terms energy: -71.668601 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -209.418203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.418203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.418203 (E_RNA) where: Base-Base interactions energy: -135.661 where: short stacking energy: -57.733 Base-Backbone interact. energy: -0.001 local terms energy: -73.756579 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -19.378 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -204.517565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.517565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.517565 (E_RNA) where: Base-Base interactions energy: -143.831 where: short stacking energy: -59.164 Base-Backbone interact. energy: -0.069 local terms energy: -60.616951 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -203.408963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.408963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.408963 (E_RNA) where: Base-Base interactions energy: -134.619 where: short stacking energy: -59.682 Base-Backbone interact. energy: -0.001 local terms energy: -68.788851 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -165.696516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.696516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.696516 (E_RNA) where: Base-Base interactions energy: -95.068 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.027 local terms energy: -70.601704 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -147.875406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.875406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.875406 (E_RNA) where: Base-Base interactions energy: -86.486 where: short stacking energy: -51.146 Base-Backbone interact. energy: -0.304 local terms energy: -61.085080 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -131.138053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.138053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.138053 (E_RNA) where: Base-Base interactions energy: -77.638 where: short stacking energy: -48.195 Base-Backbone interact. energy: -0.049 local terms energy: -53.451348 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -8.483 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -10.033 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -94.114177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.114177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.114177 (E_RNA) where: Base-Base interactions energy: -42.855 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.104 local terms energy: -51.155223 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -11.015 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -150.453005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.453005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.453005 (E_RNA) where: Base-Base interactions energy: -93.260 where: short stacking energy: -44.256 Base-Backbone interact. energy: 0.157 local terms energy: -57.350683 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -12.001 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -91.742009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.742009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.742009 (E_RNA) where: Base-Base interactions energy: -41.364 where: short stacking energy: -33.980 Base-Backbone interact. energy: 1.386 local terms energy: -51.764844 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -9.833 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -216.405336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.405336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.405336 (E_RNA) where: Base-Base interactions energy: -142.505 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.323 local terms energy: -73.577508 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -8.946 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -220.192764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.192764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.192764 (E_RNA) where: Base-Base interactions energy: -155.678 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.089 local terms energy: -64.426507 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -209.523576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.523576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.523576 (E_RNA) where: Base-Base interactions energy: -132.201 where: short stacking energy: -57.160 Base-Backbone interact. energy: -0.111 local terms energy: -77.212219 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -201.760996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.760996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.760996 (E_RNA) where: Base-Base interactions energy: -127.757 where: short stacking energy: -61.243 Base-Backbone interact. energy: -1.099 local terms energy: -72.904610 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -172.024193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.024193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.024193 (E_RNA) where: Base-Base interactions energy: -100.753 where: short stacking energy: -42.124 Base-Backbone interact. energy: -1.141 local terms energy: -70.129497 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -155.400366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.400366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.400366 (E_RNA) where: Base-Base interactions energy: -85.896 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.057 local terms energy: -69.447850 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -108.986003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.986003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.986003 (E_RNA) where: Base-Base interactions energy: -64.973 where: short stacking energy: -43.444 Base-Backbone interact. energy: -0.674 local terms energy: -43.338336 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -6.989 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -90.385790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.385790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.385790 (E_RNA) where: Base-Base interactions energy: -44.493 where: short stacking energy: -37.412 Base-Backbone interact. energy: -1.232 local terms energy: -44.659803 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -8.278 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -3.430 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -96.049408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.049408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.049408 (E_RNA) where: Base-Base interactions energy: -45.149 where: short stacking energy: -26.848 Base-Backbone interact. energy: -0.017 local terms energy: -50.883033 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -87.294373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.294373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.294373 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -21.436 Base-Backbone interact. energy: -0.327 local terms energy: -54.653854 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -224.141504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.141504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.141504 (E_RNA) where: Base-Base interactions energy: -149.615 where: short stacking energy: -61.043 Base-Backbone interact. energy: -1.374 local terms energy: -73.152737 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -11.673 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -218.896666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.896666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.896666 (E_RNA) where: Base-Base interactions energy: -141.641 where: short stacking energy: -59.505 Base-Backbone interact. energy: -0.020 local terms energy: -77.235564 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -213.869937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.869937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.869937 (E_RNA) where: Base-Base interactions energy: -147.240 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.774 local terms energy: -65.855438 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -1.584 tors. eta vs tors. theta energy: -18.469 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -210.530816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.530816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.530816 (E_RNA) where: Base-Base interactions energy: -135.010 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.042 local terms energy: -75.479122 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -187.146463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.146463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.146463 (E_RNA) where: Base-Base interactions energy: -113.771 where: short stacking energy: -53.423 Base-Backbone interact. energy: -0.158 local terms energy: -73.217969 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -164.015466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.015466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.015466 (E_RNA) where: Base-Base interactions energy: -92.428 where: short stacking energy: -47.967 Base-Backbone interact. energy: -0.015 local terms energy: -71.572098 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -139.772424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.772424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.772424 (E_RNA) where: Base-Base interactions energy: -80.650 where: short stacking energy: -47.985 Base-Backbone interact. energy: 0.237 local terms energy: -59.359937 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -7.928 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: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -93.283755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.283755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.283755 (E_RNA) where: Base-Base interactions energy: -35.042 where: short stacking energy: -35.042 Base-Backbone interact. energy: -0.129 local terms energy: -58.112873 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -9.710 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -120.267405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.267405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.267405 (E_RNA) where: Base-Base interactions energy: -64.161 where: short stacking energy: -35.002 Base-Backbone interact. energy: -0.406 local terms energy: -55.700240 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -6.809 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -77.213645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.213645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.213645 (E_RNA) where: Base-Base interactions energy: -30.067 where: short stacking energy: -30.067 Base-Backbone interact. energy: 0.841 local terms energy: -47.986853 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -4.857 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -216.428012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.428012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.428012 (E_RNA) where: Base-Base interactions energy: -146.041 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.004 local terms energy: -70.383082 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -217.883684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.883684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.883684 (E_RNA) where: Base-Base interactions energy: -146.810 where: short stacking energy: -68.560 Base-Backbone interact. energy: -0.009 local terms energy: -71.064141 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -215.856929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.856929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.856929 (E_RNA) where: Base-Base interactions energy: -138.647 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.267 local terms energy: -76.943355 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -194.151472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.151472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.151472 (E_RNA) where: Base-Base interactions energy: -127.814 where: short stacking energy: -62.119 Base-Backbone interact. energy: -0.178 local terms energy: -66.159647 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -18.633 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -203.507393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.507393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.507393 (E_RNA) where: Base-Base interactions energy: -135.334 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.002 local terms energy: -68.171508 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -151.446154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.446154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.446154 (E_RNA) where: Base-Base interactions energy: -93.357 where: short stacking energy: -53.682 Base-Backbone interact. energy: 1.722 local terms energy: -59.811163 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -131.618493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.618493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.618493 (E_RNA) where: Base-Base interactions energy: -82.282 where: short stacking energy: -44.970 Base-Backbone interact. energy: -0.208 local terms energy: -49.129216 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -123.384188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.384188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.384188 (E_RNA) where: Base-Base interactions energy: -66.731 where: short stacking energy: -34.907 Base-Backbone interact. energy: 0.257 local terms energy: -56.910477 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -73.048243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.048243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.048243 (E_RNA) where: Base-Base interactions energy: -26.631 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.175 local terms energy: -46.242670 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -9.559 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -73.566539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.566539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.566539 (E_RNA) where: Base-Base interactions energy: -34.974 where: short stacking energy: -35.474 Base-Backbone interact. energy: -0.003 local terms energy: -38.589613 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -4.650 flat angles P-C4'-P energy: -3.679 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -223.474099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.474099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.474099 (E_RNA) where: Base-Base interactions energy: -157.206 where: short stacking energy: -65.427 Base-Backbone interact. energy: 2.193 local terms energy: -68.460234 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -15.562 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -209.951905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.951905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.951905 (E_RNA) where: Base-Base interactions energy: -132.928 where: short stacking energy: -57.162 Base-Backbone interact. energy: -0.003 local terms energy: -77.020081 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -212.905720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.905720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.905720 (E_RNA) where: Base-Base interactions energy: -144.227 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.525 local terms energy: -68.152866 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -14.409 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -200.560738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.560738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.560738 (E_RNA) where: Base-Base interactions energy: -129.246 where: short stacking energy: -63.457 Base-Backbone interact. energy: 0.120 local terms energy: -71.434607 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -186.078517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.078517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.078517 (E_RNA) where: Base-Base interactions energy: -126.433 where: short stacking energy: -43.876 Base-Backbone interact. energy: -0.633 local terms energy: -59.012451 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -146.837540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.837540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.837540 (E_RNA) where: Base-Base interactions energy: -87.291 where: short stacking energy: -36.204 Base-Backbone interact. energy: 0.091 local terms energy: -59.637770 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -98.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.140568 (E_RNA) where: Base-Base interactions energy: -52.573 where: short stacking energy: -26.293 Base-Backbone interact. energy: -0.123 local terms energy: -45.443942 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -5.810 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -132.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.326325 (E_RNA) where: Base-Base interactions energy: -71.742 where: short stacking energy: -43.944 Base-Backbone interact. energy: -0.360 local terms energy: -60.224307 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -11.039 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -77.488507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.488507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.488507 (E_RNA) where: Base-Base interactions energy: -28.713 where: short stacking energy: -26.387 Base-Backbone interact. energy: -0.060 local terms energy: -48.715799 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -8.614 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -81.343063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.343063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.343063 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -17.528 Base-Backbone interact. energy: -0.721 local terms energy: -39.642657 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -223.550250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.550250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.550250 (E_RNA) where: Base-Base interactions energy: -157.217 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.007 local terms energy: -66.326396 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -16.174 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -224.014394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.014394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.014394 (E_RNA) where: Base-Base interactions energy: -151.042 where: short stacking energy: -70.882 Base-Backbone interact. energy: -0.176 local terms energy: -72.796809 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -213.436031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.436031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.436031 (E_RNA) where: Base-Base interactions energy: -135.084 where: short stacking energy: -64.597 Base-Backbone interact. energy: -0.091 local terms energy: -78.260662 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -19.045 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -185.442805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.442805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.442805 (E_RNA) where: Base-Base interactions energy: -121.742 where: short stacking energy: -50.135 Base-Backbone interact. energy: -2.089 local terms energy: -61.612016 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -198.020921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.020921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.020921 (E_RNA) where: Base-Base interactions energy: -131.844 where: short stacking energy: -64.563 Base-Backbone interact. energy: 2.378 local terms energy: -68.554668 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -104.998133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.998133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.998133 (E_RNA) where: Base-Base interactions energy: -52.954 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.162 local terms energy: -51.882131 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -6.050 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: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -126.919112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.919112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.919112 (E_RNA) where: Base-Base interactions energy: -73.969 where: short stacking energy: -38.992 Base-Backbone interact. energy: -0.022 local terms energy: -52.928167 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -144.459970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.459970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.459970 (E_RNA) where: Base-Base interactions energy: -87.136 where: short stacking energy: -50.404 Base-Backbone interact. energy: -0.107 local terms energy: -57.217309 where: bonds (distance) C4'-P energy: -8.831 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -105.111170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.111170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.111170 (E_RNA) where: Base-Base interactions energy: -54.015 where: short stacking energy: -28.061 Base-Backbone interact. energy: -0.197 local terms energy: -50.899290 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -7.014 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: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -85.568331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.568331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.568331 (E_RNA) where: Base-Base interactions energy: -26.198 where: short stacking energy: -26.198 Base-Backbone interact. energy: -0.106 local terms energy: -59.264055 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -10.856 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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -222.751340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.751340 (E_RNA) where: Base-Base interactions energy: -155.663 where: short stacking energy: -70.633 Base-Backbone interact. energy: 0.978 local terms energy: -68.066140 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.750 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -214.565290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.565290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.565290 (E_RNA) where: Base-Base interactions energy: -139.583 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.056 local terms energy: -74.926331 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -212.541781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.541781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.541781 (E_RNA) where: Base-Base interactions energy: -139.418 where: short stacking energy: -62.307 Base-Backbone interact. energy: 0.023 local terms energy: -73.146064 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -16.963 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -195.156933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.156933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.156933 (E_RNA) where: Base-Base interactions energy: -132.517 where: short stacking energy: -58.912 Base-Backbone interact. energy: -0.102 local terms energy: -62.538418 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -184.726985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.726985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.726985 (E_RNA) where: Base-Base interactions energy: -121.819 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.551 local terms energy: -62.357369 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -95.499491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.499491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.499491 (E_RNA) where: Base-Base interactions energy: -41.083 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.069 local terms energy: -54.346748 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -7.815 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -136.831510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.831510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.831510 (E_RNA) where: Base-Base interactions energy: -79.344 where: short stacking energy: -37.248 Base-Backbone interact. energy: 1.239 local terms energy: -58.727060 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -109.664482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.664482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.664482 (E_RNA) where: Base-Base interactions energy: -62.609 where: short stacking energy: -32.076 Base-Backbone interact. energy: -0.160 local terms energy: -46.895958 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -78.334152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.334152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.334152 (E_RNA) where: Base-Base interactions energy: -28.853 where: short stacking energy: -24.062 Base-Backbone interact. energy: -0.223 local terms energy: -49.258882 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -2.590 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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -78.604010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.604010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.604010 (E_RNA) where: Base-Base interactions energy: -32.869 where: short stacking energy: -24.481 Base-Backbone interact. energy: -0.143 local terms energy: -45.592110 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -220.703223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.703223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.703223 (E_RNA) where: Base-Base interactions energy: -146.242 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.550 local terms energy: -73.911291 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -16.470 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -212.602785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.602785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.602785 (E_RNA) where: Base-Base interactions energy: -145.779 where: short stacking energy: -63.242 Base-Backbone interact. energy: -0.011 local terms energy: -66.812601 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -6.440 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: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -207.848814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.848814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.848814 (E_RNA) where: Base-Base interactions energy: -140.174 where: short stacking energy: -58.429 Base-Backbone interact. energy: -1.049 local terms energy: -66.625902 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -16.823 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -168.645442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.645442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.645442 (E_RNA) where: Base-Base interactions energy: -104.371 where: short stacking energy: -53.793 Base-Backbone interact. energy: 0.526 local terms energy: -64.800596 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -11.306 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -157.118557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.118557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.118557 (E_RNA) where: Base-Base interactions energy: -93.626 where: short stacking energy: -49.756 Base-Backbone interact. energy: -0.454 local terms energy: -63.038441 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -152.227639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.227639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.227639 (E_RNA) where: Base-Base interactions energy: -93.060 where: short stacking energy: -47.429 Base-Backbone interact. energy: -0.100 local terms energy: -59.068210 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -93.642554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.642554 (E_RNA) where: Base-Base interactions energy: -41.081 where: short stacking energy: -38.773 Base-Backbone interact. energy: -0.243 local terms energy: -52.318849 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -92.684654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.684654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.684654 (E_RNA) where: Base-Base interactions energy: -44.288 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.091 local terms energy: -48.305409 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -89.102603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.102603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.102603 (E_RNA) where: Base-Base interactions energy: -32.531 where: short stacking energy: -24.339 Base-Backbone interact. energy: -0.189 local terms energy: -56.383298 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -0.724 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -75.815684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.815684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.815684 (E_RNA) where: Base-Base interactions energy: -26.224 where: short stacking energy: -16.036 Base-Backbone interact. energy: -0.034 local terms energy: -49.557590 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -10.342 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: 364 Temperature: 0.900000 Total energy: -218.730752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.730752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.730752 (E_RNA) where: Base-Base interactions energy: -149.668 where: short stacking energy: -59.629 Base-Backbone interact. energy: -1.015 local terms energy: -68.047441 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -210.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.305084 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.005 local terms energy: -68.707303 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -224.155345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.155345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.155345 (E_RNA) where: Base-Base interactions energy: -154.559 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.287 local terms energy: -69.309318 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -149.687203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.687203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.687203 (E_RNA) where: Base-Base interactions energy: -82.948 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.427 local terms energy: -66.312055 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -9.848 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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -162.995274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.995274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.995274 (E_RNA) where: Base-Base interactions energy: -99.697 where: short stacking energy: -54.859 Base-Backbone interact. energy: -0.116 local terms energy: -63.182252 where: bonds (distance) C4'-P energy: -7.803 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -140.183316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.183316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.183316 (E_RNA) where: Base-Base interactions energy: -83.741 where: short stacking energy: -44.198 Base-Backbone interact. energy: -0.204 local terms energy: -56.238313 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -97.462482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.462482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.462482 (E_RNA) where: Base-Base interactions energy: -47.012 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.096 local terms energy: -50.354466 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -8.039 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -85.561681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.561681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.561681 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.166 local terms energy: -50.279335 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -87.629577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.629577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.629577 (E_RNA) where: Base-Base interactions energy: -46.459 where: short stacking energy: -33.412 Base-Backbone interact. energy: 0.168 local terms energy: -41.338610 where: bonds (distance) C4'-P energy: -6.042 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -7.376 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -78.730962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.730962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.730962 (E_RNA) where: Base-Base interactions energy: -31.925 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.105 local terms energy: -46.701039 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -10.400 flat angles C4'-P-C4' energy: -4.658 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -219.039334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.039334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.039334 (E_RNA) where: Base-Base interactions energy: -144.146 where: short stacking energy: -62.232 Base-Backbone interact. energy: -1.199 local terms energy: -73.694984 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -215.970665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.970665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970665 (E_RNA) where: Base-Base interactions energy: -148.452 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.568 local terms energy: -66.950012 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -16.167 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -212.048747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.048747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.048747 (E_RNA) where: Base-Base interactions energy: -141.261 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.141 local terms energy: -70.647049 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -17.422 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -201.868064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.868064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.868064 (E_RNA) where: Base-Base interactions energy: -137.682 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.016 local terms energy: -64.170692 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -17.305 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -146.923685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.923685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.923685 (E_RNA) where: Base-Base interactions energy: -83.379 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.592 local terms energy: -62.952935 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -105.940774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.940774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.940774 (E_RNA) where: Base-Base interactions energy: -48.182 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.020 local terms energy: -57.739104 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -137.940219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.940219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.940219 (E_RNA) where: Base-Base interactions energy: -77.008 where: short stacking energy: -40.298 Base-Backbone interact. energy: 0.168 local terms energy: -61.099885 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -95.589363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.589363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.589363 (E_RNA) where: Base-Base interactions energy: -48.686 where: short stacking energy: -29.655 Base-Backbone interact. energy: -0.317 local terms energy: -46.586266 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -1.072 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -80.586911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.586911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.586911 (E_RNA) where: Base-Base interactions energy: -42.872 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.024 local terms energy: -37.691520 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: 0.422 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: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -90.102625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.102625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.102625 (E_RNA) where: Base-Base interactions energy: -35.904 where: short stacking energy: -27.561 Base-Backbone interact. energy: -0.290 local terms energy: -53.908609 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -224.141756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.141756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.141756 (E_RNA) where: Base-Base interactions energy: -152.357 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.580 local terms energy: -71.204170 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -16.035 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -210.567290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.567290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.567290 (E_RNA) where: Base-Base interactions energy: -141.177 where: short stacking energy: -61.178 Base-Backbone interact. energy: -0.031 local terms energy: -69.358931 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -214.056321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.056321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.056321 (E_RNA) where: Base-Base interactions energy: -137.245 where: short stacking energy: -65.753 Base-Backbone interact. energy: 0.661 local terms energy: -77.472225 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -201.574267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.574267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.574267 (E_RNA) where: Base-Base interactions energy: -141.006 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.144 local terms energy: -60.424715 where: bonds (distance) C4'-P energy: -7.694 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -119.726770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.726770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.726770 (E_RNA) where: Base-Base interactions energy: -67.921 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.019 local terms energy: -51.786997 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -8.669 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -118.683888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.683888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.683888 (E_RNA) where: Base-Base interactions energy: -57.625 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.526 local terms energy: -60.532245 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -7.225 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -143.010164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.010164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.010164 (E_RNA) where: Base-Base interactions energy: -96.686 where: short stacking energy: -57.412 Base-Backbone interact. energy: -0.019 local terms energy: -46.305575 where: bonds (distance) C4'-P energy: -2.954 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -96.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.994467 (E_RNA) where: Base-Base interactions energy: -38.490 where: short stacking energy: -36.936 Base-Backbone interact. energy: -0.479 local terms energy: -58.025018 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -90.113703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.113703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.113703 (E_RNA) where: Base-Base interactions energy: -43.536 where: short stacking energy: -27.180 Base-Backbone interact. energy: 0.231 local terms energy: -46.808885 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -83.450892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.450892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.450892 (E_RNA) where: Base-Base interactions energy: -43.706 where: short stacking energy: -24.977 Base-Backbone interact. energy: -0.597 local terms energy: -39.147473 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -216.357646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.357646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.357646 (E_RNA) where: Base-Base interactions energy: -143.341 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.991 local terms energy: -72.025998 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -215.182956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.182956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.182956 (E_RNA) where: Base-Base interactions energy: -144.365 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.026 local terms energy: -70.792004 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -207.496503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.496503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.496503 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -60.157 Base-Backbone interact. energy: -0.180 local terms energy: -63.871344 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -200.096839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.096839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.096839 (E_RNA) where: Base-Base interactions energy: -135.779 where: short stacking energy: -56.277 Base-Backbone interact. energy: -0.231 local terms energy: -64.087014 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -17.674 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: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -102.258261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.258261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.258261 (E_RNA) where: Base-Base interactions energy: -49.698 where: short stacking energy: -40.059 Base-Backbone interact. energy: -0.060 local terms energy: -52.499315 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -6.318 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -157.334932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.334932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.334932 (E_RNA) where: Base-Base interactions energy: -95.510 where: short stacking energy: -56.137 Base-Backbone interact. energy: -0.007 local terms energy: -61.817122 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -10.123 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -89.921104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.921104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.921104 (E_RNA) where: Base-Base interactions energy: -51.775 where: short stacking energy: -20.483 Base-Backbone interact. energy: 0.346 local terms energy: -38.491971 where: bonds (distance) C4'-P energy: -4.465 bonds (distance) P-C4' energy: -9.326 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -6.664 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -92.234036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.234036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.234036 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -16.378 Base-Backbone interact. energy: -0.385 local terms energy: -51.836741 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -93.256439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.256439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.256439 (E_RNA) where: Base-Base interactions energy: -42.246 where: short stacking energy: -37.654 Base-Backbone interact. energy: 0.224 local terms energy: -51.234693 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -7.998 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -82.217682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.217682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.217682 (E_RNA) where: Base-Base interactions energy: -32.822 where: short stacking energy: -28.614 Base-Backbone interact. energy: -0.133 local terms energy: -49.262870 where: bonds (distance) C4'-P energy: -7.607 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -2.438 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -220.722805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722805 (E_RNA) where: Base-Base interactions energy: -146.155 where: short stacking energy: -72.709 Base-Backbone interact. energy: -0.704 local terms energy: -73.863083 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -218.668509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.668509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.668509 (E_RNA) where: Base-Base interactions energy: -149.650 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.167 local terms energy: -68.851868 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -215.798902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.798902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.798902 (E_RNA) where: Base-Base interactions energy: -145.796 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.006 local terms energy: -69.996155 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -214.039088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.039088 (E_RNA) where: Base-Base interactions energy: -142.310 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.457 local terms energy: -71.272874 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -138.821186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.821186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.821186 (E_RNA) where: Base-Base interactions energy: -82.958 where: short stacking energy: -43.450 Base-Backbone interact. energy: -0.504 local terms energy: -55.359442 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -104.804411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.804411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.804411 (E_RNA) where: Base-Base interactions energy: -53.939 where: short stacking energy: -32.780 Base-Backbone interact. energy: -1.012 local terms energy: -49.853217 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -103.378846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.378846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.378846 (E_RNA) where: Base-Base interactions energy: -47.695 where: short stacking energy: -31.900 Base-Backbone interact. energy: -1.043 local terms energy: -54.640389 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -115.268098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.268098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.268098 (E_RNA) where: Base-Base interactions energy: -62.616 where: short stacking energy: -31.637 Base-Backbone interact. energy: 0.138 local terms energy: -52.789605 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -0.280 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: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -87.515063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.515063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.515063 (E_RNA) where: Base-Base interactions energy: -48.829 where: short stacking energy: -29.160 Base-Backbone interact. energy: -0.106 local terms energy: -38.579744 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -1.428 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: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -88.772038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.772038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.772038 (E_RNA) where: Base-Base interactions energy: -41.568 where: short stacking energy: -41.568 Base-Backbone interact. energy: 0.225 local terms energy: -47.429500 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -8.178 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -222.606906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.606906 (E_RNA) where: Base-Base interactions energy: -142.681 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.037 local terms energy: -79.889137 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -211.231053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231053 (E_RNA) where: Base-Base interactions energy: -139.080 where: short stacking energy: -59.897 Base-Backbone interact. energy: 0.158 local terms energy: -72.308501 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -214.869630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.869630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.869630 (E_RNA) where: Base-Base interactions energy: -140.536 where: short stacking energy: -64.863 Base-Backbone interact. energy: -0.197 local terms energy: -74.137073 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -218.801740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.801740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.801740 (E_RNA) where: Base-Base interactions energy: -145.598 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.051 local terms energy: -73.152979 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -6.045 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -141.137552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.137552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.137552 (E_RNA) where: Base-Base interactions energy: -90.910 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.774 local terms energy: -49.453051 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -124.165375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.165375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.165375 (E_RNA) where: Base-Base interactions energy: -73.944 where: short stacking energy: -34.592 Base-Backbone interact. energy: -0.165 local terms energy: -50.056815 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -10.032 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -113.925530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.925530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.925530 (E_RNA) where: Base-Base interactions energy: -58.393 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.007 local terms energy: -55.525922 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -9.552 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -147.112184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.112184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.112184 (E_RNA) where: Base-Base interactions energy: -90.822 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.115 local terms energy: -56.174509 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -8.087 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -94.970147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.970147 (E_RNA) where: Base-Base interactions energy: -37.768 where: short stacking energy: -31.327 Base-Backbone interact. energy: 0.927 local terms energy: -58.128941 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -99.137534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.137534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.137534 (E_RNA) where: Base-Base interactions energy: -62.264 where: short stacking energy: -29.171 Base-Backbone interact. energy: -0.138 local terms energy: -36.735422 where: bonds (distance) C4'-P energy: -7.999 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -3.145 tors. eta vs tors. theta energy: -1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -224.002718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.002718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.002718 (E_RNA) where: Base-Base interactions energy: -150.157 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.114 local terms energy: -73.731288 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -215.243594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.243594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.243594 (E_RNA) where: Base-Base interactions energy: -138.848 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.773 local terms energy: -75.623166 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -209.356456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.356456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.356456 (E_RNA) where: Base-Base interactions energy: -137.940 where: short stacking energy: -65.852 Base-Backbone interact. energy: -0.122 local terms energy: -71.294666 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -206.824757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.824757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.824757 (E_RNA) where: Base-Base interactions energy: -135.352 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.138 local terms energy: -71.334734 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -12.208 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -161.788897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.788897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.788897 (E_RNA) where: Base-Base interactions energy: -104.380 where: short stacking energy: -54.137 Base-Backbone interact. energy: -0.065 local terms energy: -57.343514 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -120.935212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.935212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.935212 (E_RNA) where: Base-Base interactions energy: -65.948 where: short stacking energy: -34.326 Base-Backbone interact. energy: 0.266 local terms energy: -55.253183 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -146.606969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.606969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.606969 (E_RNA) where: Base-Base interactions energy: -90.760 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.182 local terms energy: -55.665234 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -92.704513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.704513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.704513 (E_RNA) where: Base-Base interactions energy: -39.932 where: short stacking energy: -32.129 Base-Backbone interact. energy: -0.048 local terms energy: -52.724811 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -4.987 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -82.056168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.056168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.056168 (E_RNA) where: Base-Base interactions energy: -28.000 where: short stacking energy: -25.919 Base-Backbone interact. energy: -0.839 local terms energy: -53.216638 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -83.387400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.387400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.387400 (E_RNA) where: Base-Base interactions energy: -34.582 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.218 local terms energy: -48.587110 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -5.943 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -218.893236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.893236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.893236 (E_RNA) where: Base-Base interactions energy: -150.596 where: short stacking energy: -64.499 Base-Backbone interact. energy: -0.052 local terms energy: -68.244658 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -215.937890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.937890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.937890 (E_RNA) where: Base-Base interactions energy: -146.924 where: short stacking energy: -64.197 Base-Backbone interact. energy: 0.757 local terms energy: -69.771520 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -206.449187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.449187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.449187 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -60.206 Base-Backbone interact. energy: -0.067 local terms energy: -69.824997 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -16.095 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -214.834841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.834841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.834841 (E_RNA) where: Base-Base interactions energy: -147.048 where: short stacking energy: -64.241 Base-Backbone interact. energy: -0.038 local terms energy: -67.749371 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -168.562477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.562477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.562477 (E_RNA) where: Base-Base interactions energy: -109.483 where: short stacking energy: -57.303 Base-Backbone interact. energy: -0.010 local terms energy: -59.068962 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -143.191229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.191229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.191229 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.330 local terms energy: -55.281574 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -10.039 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -128.458774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.458774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.458774 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.040 local terms energy: -57.932927 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -10.670 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -123.520793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.520793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.520793 (E_RNA) where: Base-Base interactions energy: -67.776 where: short stacking energy: -32.142 Base-Backbone interact. energy: -0.206 local terms energy: -55.538719 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -10.003 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -80.032104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.032104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.032104 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -25.024 Base-Backbone interact. energy: -0.128 local terms energy: -47.117060 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -8.258 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -82.546348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.546348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.546348 (E_RNA) where: Base-Base interactions energy: -35.462 where: short stacking energy: -35.462 Base-Backbone interact. energy: -0.259 local terms energy: -46.824979 where: bonds (distance) C4'-P energy: -6.216 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -224.430500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.430500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.430500 (E_RNA) where: Base-Base interactions energy: -146.364 where: short stacking energy: -66.968 Base-Backbone interact. energy: -0.021 local terms energy: -78.045144 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -209.969840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.969840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.969840 (E_RNA) where: Base-Base interactions energy: -137.727 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.065 local terms energy: -72.177602 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -14.746 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -215.564318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.564318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.564318 (E_RNA) where: Base-Base interactions energy: -151.541 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.522 local terms energy: -63.501586 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -7.358 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: 372 Temperature: 1.050000 Total energy: -214.005649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.005649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.005649 (E_RNA) where: Base-Base interactions energy: -137.806 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.529 local terms energy: -75.671321 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -160.332290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.332290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.332290 (E_RNA) where: Base-Base interactions energy: -98.641 where: short stacking energy: -52.296 Base-Backbone interact. energy: -0.588 local terms energy: -61.103325 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -10.849 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -160.846436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.846436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.846436 (E_RNA) where: Base-Base interactions energy: -101.376 where: short stacking energy: -45.991 Base-Backbone interact. energy: -0.052 local terms energy: -59.418608 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -141.443873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.443873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.443873 (E_RNA) where: Base-Base interactions energy: -81.526 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.330 local terms energy: -59.587883 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -129.373970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.373970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.373970 (E_RNA) where: Base-Base interactions energy: -80.364 where: short stacking energy: -48.895 Base-Backbone interact. energy: 0.156 local terms energy: -49.166049 where: bonds (distance) C4'-P energy: -3.531 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -10.426 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -85.647995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.647995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.647995 (E_RNA) where: Base-Base interactions energy: -33.660 where: short stacking energy: -28.451 Base-Backbone interact. energy: 0.465 local terms energy: -52.452990 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -2.187 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -78.639390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.639390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.639390 (E_RNA) where: Base-Base interactions energy: -25.214 where: short stacking energy: -25.214 Base-Backbone interact. energy: 0.918 local terms energy: -54.343675 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -10.080 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -226.422415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.422415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.422415 (E_RNA) where: Base-Base interactions energy: -156.104 where: short stacking energy: -64.166 Base-Backbone interact. energy: -1.042 local terms energy: -69.277142 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -217.507009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.507009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.507009 (E_RNA) where: Base-Base interactions energy: -147.493 where: short stacking energy: -63.544 Base-Backbone interact. energy: -0.094 local terms energy: -69.919696 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -16.250 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -217.109907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.109907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.109907 (E_RNA) where: Base-Base interactions energy: -151.413 where: short stacking energy: -68.131 Base-Backbone interact. energy: -0.004 local terms energy: -65.692376 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -206.622965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.622965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.622965 (E_RNA) where: Base-Base interactions energy: -133.896 where: short stacking energy: -60.882 Base-Backbone interact. energy: -0.012 local terms energy: -72.715299 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -156.355543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.355543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.355543 (E_RNA) where: Base-Base interactions energy: -90.437 where: short stacking energy: -51.143 Base-Backbone interact. energy: -0.184 local terms energy: -65.735192 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -137.977187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.977187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.977187 (E_RNA) where: Base-Base interactions energy: -86.367 where: short stacking energy: -46.886 Base-Backbone interact. energy: -0.511 local terms energy: -51.099803 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -137.090972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.090972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.090972 (E_RNA) where: Base-Base interactions energy: -84.620 where: short stacking energy: -46.738 Base-Backbone interact. energy: 0.039 local terms energy: -52.510605 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -93.986258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.986258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.986258 (E_RNA) where: Base-Base interactions energy: -37.394 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.231 local terms energy: -56.361074 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -84.605064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.605064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.605064 (E_RNA) where: Base-Base interactions energy: -38.608 where: short stacking energy: -24.443 Base-Backbone interact. energy: -0.132 local terms energy: -45.864968 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -76.100315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.100315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.100315 (E_RNA) where: Base-Base interactions energy: -33.553 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.095 local terms energy: -42.453035 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -223.679478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.679478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.679478 (E_RNA) where: Base-Base interactions energy: -148.033 where: short stacking energy: -64.245 Base-Backbone interact. energy: -0.079 local terms energy: -75.568094 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -216.386967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.386967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.386967 (E_RNA) where: Base-Base interactions energy: -145.637 where: short stacking energy: -68.708 Base-Backbone interact. energy: 1.010 local terms energy: -71.760075 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -215.983421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.983421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.983421 (E_RNA) where: Base-Base interactions energy: -148.853 where: short stacking energy: -63.279 Base-Backbone interact. energy: -0.026 local terms energy: -67.104516 where: bonds (distance) C4'-P energy: -8.402 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -201.702050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.702050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.702050 (E_RNA) where: Base-Base interactions energy: -129.694 where: short stacking energy: -56.689 Base-Backbone interact. energy: -0.259 local terms energy: -71.748375 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -16.096 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -136.273375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.273375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.273375 (E_RNA) where: Base-Base interactions energy: -76.477 where: short stacking energy: -32.394 Base-Backbone interact. energy: -0.394 local terms energy: -59.401476 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -7.920 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: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -155.610036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.610036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.610036 (E_RNA) where: Base-Base interactions energy: -90.556 where: short stacking energy: -49.907 Base-Backbone interact. energy: -0.012 local terms energy: -65.041485 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -133.635244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.635244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.635244 (E_RNA) where: Base-Base interactions energy: -76.109 where: short stacking energy: -35.917 Base-Backbone interact. energy: -0.001 local terms energy: -57.525772 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -3.552 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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -97.641245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.641245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.641245 (E_RNA) where: Base-Base interactions energy: -48.327 where: short stacking energy: -29.157 Base-Backbone interact. energy: -0.219 local terms energy: -49.095010 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -81.462233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.462233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.462233 (E_RNA) where: Base-Base interactions energy: -38.724 where: short stacking energy: -32.116 Base-Backbone interact. energy: -0.076 local terms energy: -42.661519 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -1.500 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -79.011563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.011563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.011563 (E_RNA) where: Base-Base interactions energy: -27.161 where: short stacking energy: -27.030 Base-Backbone interact. energy: -0.473 local terms energy: -51.377174 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -222.229001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.229001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.229001 (E_RNA) where: Base-Base interactions energy: -151.535 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.020 local terms energy: -70.674234 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -218.018503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.018503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.018503 (E_RNA) where: Base-Base interactions energy: -146.808 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.002 local terms energy: -71.208581 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -212.556718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.556718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.556718 (E_RNA) where: Base-Base interactions energy: -140.430 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.001 local terms energy: -72.125996 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -200.867662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.867662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.867662 (E_RNA) where: Base-Base interactions energy: -133.132 where: short stacking energy: -57.945 Base-Backbone interact. energy: 1.343 local terms energy: -69.077936 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -150.978240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.978240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.978240 (E_RNA) where: Base-Base interactions energy: -92.759 where: short stacking energy: -42.997 Base-Backbone interact. energy: 0.741 local terms energy: -58.960239 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -11.494 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -154.285331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.285331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.285331 (E_RNA) where: Base-Base interactions energy: -89.622 where: short stacking energy: -54.104 Base-Backbone interact. energy: -0.118 local terms energy: -64.544976 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -132.628703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.628703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.628703 (E_RNA) where: Base-Base interactions energy: -85.734 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.165 local terms energy: -46.729428 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -92.202525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.202525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.202525 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -39.657 Base-Backbone interact. energy: -0.209 local terms energy: -50.857086 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -7.066 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -121.386552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.386552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.386552 (E_RNA) where: Base-Base interactions energy: -65.998 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.002 local terms energy: -55.386958 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -10.598 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: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -78.709114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.709114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.709114 (E_RNA) where: Base-Base interactions energy: -27.982 where: short stacking energy: -27.982 Base-Backbone interact. energy: -0.057 local terms energy: -50.670063 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -223.432862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.432862 (E_RNA) where: Base-Base interactions energy: -152.221 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.152 local terms energy: -71.059144 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -213.980475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.980475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.980475 (E_RNA) where: Base-Base interactions energy: -140.790 where: short stacking energy: -64.261 Base-Backbone interact. energy: -1.579 local terms energy: -71.610890 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -7.734 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: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -207.916191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.916191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.916191 (E_RNA) where: Base-Base interactions energy: -132.887 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.004 local terms energy: -75.025410 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -205.771286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.771286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.771286 (E_RNA) where: Base-Base interactions energy: -142.886 where: short stacking energy: -60.232 Base-Backbone interact. energy: -0.066 local terms energy: -62.819237 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -153.784930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.784930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.784930 (E_RNA) where: Base-Base interactions energy: -84.258 where: short stacking energy: -57.684 Base-Backbone interact. energy: -0.043 local terms energy: -69.484518 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -145.636659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.636659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.636659 (E_RNA) where: Base-Base interactions energy: -87.872 where: short stacking energy: -54.034 Base-Backbone interact. energy: -0.059 local terms energy: -57.705685 where: bonds (distance) C4'-P energy: -6.381 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -136.488826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.488826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.488826 (E_RNA) where: Base-Base interactions energy: -85.281 where: short stacking energy: -39.816 Base-Backbone interact. energy: -0.091 local terms energy: -51.116398 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -7.412 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: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -87.624157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.624157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.624157 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.063 local terms energy: -47.318808 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -87.541145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.541145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.541145 (E_RNA) where: Base-Base interactions energy: -32.136 where: short stacking energy: -24.733 Base-Backbone interact. energy: -0.545 local terms energy: -54.859965 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -7.858 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: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -83.970419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.970419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.970419 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -26.414 Base-Backbone interact. energy: -0.457 local terms energy: -45.586514 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: 0.412 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -223.280978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.280978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.280978 (E_RNA) where: Base-Base interactions energy: -144.878 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.001 local terms energy: -78.401335 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -220.926870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.926870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.926870 (E_RNA) where: Base-Base interactions energy: -148.826 where: short stacking energy: -71.751 Base-Backbone interact. energy: 1.329 local terms energy: -73.430364 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -17.731 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -204.994183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.994183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.994183 (E_RNA) where: Base-Base interactions energy: -134.389 where: short stacking energy: -52.970 Base-Backbone interact. energy: 0.791 local terms energy: -71.395914 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -11.695 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -200.011663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.011663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.011663 (E_RNA) where: Base-Base interactions energy: -139.556 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.451 local terms energy: -60.004342 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -155.954770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.954770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.954770 (E_RNA) where: Base-Base interactions energy: -88.245 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.742 local terms energy: -66.967758 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -150.906726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.906726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.906726 (E_RNA) where: Base-Base interactions energy: -81.052 where: short stacking energy: -52.170 Base-Backbone interact. energy: 0.607 local terms energy: -70.461932 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -123.997470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.997470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.997470 (E_RNA) where: Base-Base interactions energy: -66.145 where: short stacking energy: -39.247 Base-Backbone interact. energy: -0.158 local terms energy: -57.694706 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -7.092 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -102.503275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.503275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.503275 (E_RNA) where: Base-Base interactions energy: -61.143 where: short stacking energy: -44.175 Base-Backbone interact. energy: -0.044 local terms energy: -41.316274 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -85.563768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.563768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.563768 (E_RNA) where: Base-Base interactions energy: -39.889 where: short stacking energy: -27.992 Base-Backbone interact. energy: -0.223 local terms energy: -45.451503 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -9.773 flat angles C4'-P-C4' energy: -3.966 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -88.591934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.591934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.591934 (E_RNA) where: Base-Base interactions energy: -39.669 where: short stacking energy: -33.934 Base-Backbone interact. energy: -0.578 local terms energy: -48.344995 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -5.850 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -216.709949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.709949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.709949 (E_RNA) where: Base-Base interactions energy: -140.320 where: short stacking energy: -64.103 Base-Backbone interact. energy: 1.308 local terms energy: -77.697275 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -219.025372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.025372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.025372 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.004 local terms energy: -66.711412 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -208.718268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.718268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.718268 (E_RNA) where: Base-Base interactions energy: -137.004 where: short stacking energy: -65.933 Base-Backbone interact. energy: 0.088 local terms energy: -71.801547 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -13.237 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -204.783015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.783015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.783015 (E_RNA) where: Base-Base interactions energy: -130.643 where: short stacking energy: -59.349 Base-Backbone interact. energy: -0.059 local terms energy: -74.081419 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -159.420061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.420061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.420061 (E_RNA) where: Base-Base interactions energy: -93.843 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.685 local terms energy: -64.891444 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -139.753595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.753595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.753595 (E_RNA) where: Base-Base interactions energy: -88.804 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.187 local terms energy: -50.763118 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -150.582259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.582259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.582259 (E_RNA) where: Base-Base interactions energy: -83.280 where: short stacking energy: -44.766 Base-Backbone interact. energy: -0.117 local terms energy: -67.185003 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -85.927714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.927714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.927714 (E_RNA) where: Base-Base interactions energy: -33.212 where: short stacking energy: -32.712 Base-Backbone interact. energy: -0.050 local terms energy: -52.665634 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -90.769550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.769550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.769550 (E_RNA) where: Base-Base interactions energy: -41.184 where: short stacking energy: -29.004 Base-Backbone interact. energy: -0.025 local terms energy: -49.560051 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -2.074 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -97.905255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.905255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.905255 (E_RNA) where: Base-Base interactions energy: -49.502 where: short stacking energy: -29.950 Base-Backbone interact. energy: -0.045 local terms energy: -48.358543 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -209.681178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.681178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.681178 (E_RNA) where: Base-Base interactions energy: -143.350 where: short stacking energy: -56.136 Base-Backbone interact. energy: 1.203 local terms energy: -67.534837 where: bonds (distance) C4'-P energy: -8.434 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -13.597 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -208.921479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.921479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.921479 (E_RNA) where: Base-Base interactions energy: -133.191 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.720 local terms energy: -75.010397 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -216.811512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.811512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.811512 (E_RNA) where: Base-Base interactions energy: -146.665 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.210 local terms energy: -69.936930 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -17.161 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -206.241580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.241580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.241580 (E_RNA) where: Base-Base interactions energy: -132.599 where: short stacking energy: -60.920 Base-Backbone interact. energy: -0.519 local terms energy: -73.122884 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -20.107 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -153.485763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.485763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.485763 (E_RNA) where: Base-Base interactions energy: -85.156 where: short stacking energy: -47.831 Base-Backbone interact. energy: -0.138 local terms energy: -68.192382 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -10.675 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -149.756715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.756715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.756715 (E_RNA) where: Base-Base interactions energy: -96.575 where: short stacking energy: -36.145 Base-Backbone interact. energy: 0.087 local terms energy: -53.269625 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -8.042 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -138.169007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.169007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.169007 (E_RNA) where: Base-Base interactions energy: -79.240 where: short stacking energy: -40.692 Base-Backbone interact. energy: -0.005 local terms energy: -58.924346 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -96.092174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.092174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.092174 (E_RNA) where: Base-Base interactions energy: -45.888 where: short stacking energy: -33.252 Base-Backbone interact. energy: -0.084 local terms energy: -50.120484 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -12.435 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -73.488708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.488708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.488708 (E_RNA) where: Base-Base interactions energy: -26.463 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.163 local terms energy: -46.862738 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -8.275 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -81.520064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.520064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.520064 (E_RNA) where: Base-Base interactions energy: -43.985 where: short stacking energy: -26.065 Base-Backbone interact. energy: -1.362 local terms energy: -36.172855 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -0.489 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -218.432966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.432966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.432966 (E_RNA) where: Base-Base interactions energy: -141.629 where: short stacking energy: -64.821 Base-Backbone interact. energy: 1.481 local terms energy: -78.284585 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -205.994390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.994390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.994390 (E_RNA) where: Base-Base interactions energy: -143.250 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.071 local terms energy: -62.673502 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -202.095755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.095755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.095755 (E_RNA) where: Base-Base interactions energy: -132.538 where: short stacking energy: -57.753 Base-Backbone interact. energy: -1.192 local terms energy: -68.366080 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -14.932 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -213.401873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.401873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.401873 (E_RNA) where: Base-Base interactions energy: -139.112 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.242 local terms energy: -74.047894 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -165.696317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.696317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.696317 (E_RNA) where: Base-Base interactions energy: -99.655 where: short stacking energy: -52.634 Base-Backbone interact. energy: -0.082 local terms energy: -65.959447 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -12.680 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: 380 Temperature: 1.150000 Total energy: -163.036493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.036493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.036493 (E_RNA) where: Base-Base interactions energy: -99.687 where: short stacking energy: -54.769 Base-Backbone interact. energy: -0.085 local terms energy: -63.263916 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -14.660 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -147.109482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.109482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.109482 (E_RNA) where: Base-Base interactions energy: -85.879 where: short stacking energy: -44.857 Base-Backbone interact. energy: -0.484 local terms energy: -60.746108 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -91.088466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.088466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.088466 (E_RNA) where: Base-Base interactions energy: -38.565 where: short stacking energy: -39.765 Base-Backbone interact. energy: 4.516 local terms energy: -57.039209 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -11.358 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -83.005124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.005124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.005124 (E_RNA) where: Base-Base interactions energy: -31.925 where: short stacking energy: -14.984 Base-Backbone interact. energy: -0.022 local terms energy: -51.057248 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -9.928 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: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -90.065483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.065483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.065483 (E_RNA) where: Base-Base interactions energy: -41.366 where: short stacking energy: -19.202 Base-Backbone interact. energy: -0.283 local terms energy: -48.416590 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -216.718573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.718573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.718573 (E_RNA) where: Base-Base interactions energy: -143.955 where: short stacking energy: -64.113 Base-Backbone interact. energy: 1.179 local terms energy: -73.942969 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -223.010817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.010817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.010817 (E_RNA) where: Base-Base interactions energy: -153.429 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.028 local terms energy: -69.553762 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -18.219 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -214.763637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.763637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.763637 (E_RNA) where: Base-Base interactions energy: -139.294 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.687 local terms energy: -74.782161 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -209.710442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.710442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.710442 (E_RNA) where: Base-Base interactions energy: -143.710 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.367 local terms energy: -65.634174 where: bonds (distance) C4'-P energy: -8.166 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -186.494699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.494699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.494699 (E_RNA) where: Base-Base interactions energy: -124.540 where: short stacking energy: -59.751 Base-Backbone interact. energy: -0.262 local terms energy: -61.692749 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -158.132421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.132421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.132421 (E_RNA) where: Base-Base interactions energy: -95.047 where: short stacking energy: -64.643 Base-Backbone interact. energy: -0.139 local terms energy: -62.946475 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -7.180 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -14.491 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -134.030383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.030383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.030383 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -44.449 Base-Backbone interact. energy: 0.939 local terms energy: -59.314569 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -9.683 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -96.628042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.628042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.628042 (E_RNA) where: Base-Base interactions energy: -37.744 where: short stacking energy: -33.269 Base-Backbone interact. energy: 0.407 local terms energy: -59.291084 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -79.302178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.302178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.302178 (E_RNA) where: Base-Base interactions energy: -31.342 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.212 local terms energy: -47.748678 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -2.027 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -78.423571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.423571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.423571 (E_RNA) where: Base-Base interactions energy: -31.406 where: short stacking energy: -30.643 Base-Backbone interact. energy: -1.061 local terms energy: -45.955901 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -4.547 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -226.205107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.205107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.205107 (E_RNA) where: Base-Base interactions energy: -158.295 where: short stacking energy: -69.805 Base-Backbone interact. energy: -0.199 local terms energy: -67.710910 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -210.404829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.404829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.404829 (E_RNA) where: Base-Base interactions energy: -139.656 where: short stacking energy: -68.489 Base-Backbone interact. energy: 0.203 local terms energy: -70.952038 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -216.647694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.647694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.647694 (E_RNA) where: Base-Base interactions energy: -142.457 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.812 local terms energy: -73.378894 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -213.315644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.315644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.315644 (E_RNA) where: Base-Base interactions energy: -138.951 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.082 local terms energy: -74.283113 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -178.199700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.199700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.199700 (E_RNA) where: Base-Base interactions energy: -114.541 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.332 local terms energy: -63.326311 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -15.399 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -137.933201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.933201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.933201 (E_RNA) where: Base-Base interactions energy: -79.803 where: short stacking energy: -48.827 Base-Backbone interact. energy: -0.051 local terms energy: -58.079418 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -8.236 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -92.554122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.554122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.554122 (E_RNA) where: Base-Base interactions energy: -39.002 where: short stacking energy: -23.469 Base-Backbone interact. energy: -0.397 local terms energy: -53.155671 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -9.160 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -94.259696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.259696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.259696 (E_RNA) where: Base-Base interactions energy: -45.949 where: short stacking energy: -25.033 Base-Backbone interact. energy: 0.802 local terms energy: -49.113191 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.671 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -100.442361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.442361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.442361 (E_RNA) where: Base-Base interactions energy: -49.957 where: short stacking energy: -40.169 Base-Backbone interact. energy: 0.421 local terms energy: -50.906936 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -75.609201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.609201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.609201 (E_RNA) where: Base-Base interactions energy: -28.532 where: short stacking energy: -28.532 Base-Backbone interact. energy: 0.340 local terms energy: -47.417072 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -2.563 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -217.358815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.358815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.358815 (E_RNA) where: Base-Base interactions energy: -141.957 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.002 local terms energy: -75.400343 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -10.732 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -216.374965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.374965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.374965 (E_RNA) where: Base-Base interactions energy: -143.030 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.003 local terms energy: -73.341629 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -212.013893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.013893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.013893 (E_RNA) where: Base-Base interactions energy: -140.083 where: short stacking energy: -68.818 Base-Backbone interact. energy: 1.325 local terms energy: -73.256115 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -198.495578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.495578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.495578 (E_RNA) where: Base-Base interactions energy: -131.351 where: short stacking energy: -65.437 Base-Backbone interact. energy: -0.312 local terms energy: -66.832233 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -199.793436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.793436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.793436 (E_RNA) where: Base-Base interactions energy: -125.877 where: short stacking energy: -62.508 Base-Backbone interact. energy: -0.001 local terms energy: -73.915204 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -20.555 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -152.617727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.617727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.617727 (E_RNA) where: Base-Base interactions energy: -94.315 where: short stacking energy: -49.914 Base-Backbone interact. energy: -0.013 local terms energy: -58.290495 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -9.733 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -102.288375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.288375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288375 (E_RNA) where: Base-Base interactions energy: -53.075 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.207 local terms energy: -49.006212 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -8.840 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -92.156729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.156729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.156729 (E_RNA) where: Base-Base interactions energy: -30.117 where: short stacking energy: -27.168 Base-Backbone interact. energy: -0.145 local terms energy: -61.894796 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.917 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -95.054837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.054837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.054837 (E_RNA) where: Base-Base interactions energy: -41.368 where: short stacking energy: -31.836 Base-Backbone interact. energy: -0.115 local terms energy: -53.571953 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -9.281 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -77.766809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.766809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.766809 (E_RNA) where: Base-Base interactions energy: -34.977 where: short stacking energy: -14.642 Base-Backbone interact. energy: -0.132 local terms energy: -42.658030 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -229.178428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.178428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.178428 (E_RNA) where: Base-Base interactions energy: -150.195 where: short stacking energy: -69.421 Base-Backbone interact. energy: -0.004 local terms energy: -78.979707 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -219.900344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.900344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.900344 (E_RNA) where: Base-Base interactions energy: -149.896 where: short stacking energy: -65.396 Base-Backbone interact. energy: -0.755 local terms energy: -69.248642 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -16.574 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -197.383599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.383599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.383599 (E_RNA) where: Base-Base interactions energy: -135.167 where: short stacking energy: -53.765 Base-Backbone interact. energy: -0.406 local terms energy: -61.810160 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -207.155975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.155975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.155975 (E_RNA) where: Base-Base interactions energy: -141.137 where: short stacking energy: -53.950 Base-Backbone interact. energy: 2.486 local terms energy: -68.505050 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -167.673979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.673979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.673979 (E_RNA) where: Base-Base interactions energy: -103.711 where: short stacking energy: -59.115 Base-Backbone interact. energy: -0.001 local terms energy: -63.962461 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -194.730059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.730059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.730059 (E_RNA) where: Base-Base interactions energy: -128.770 where: short stacking energy: -59.627 Base-Backbone interact. energy: -0.004 local terms energy: -65.956887 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -16.868 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -90.252316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.252316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.252316 (E_RNA) where: Base-Base interactions energy: -39.489 where: short stacking energy: -33.232 Base-Backbone interact. energy: -0.090 local terms energy: -50.673649 where: bonds (distance) C4'-P energy: -7.180 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -97.891366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.891366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.891366 (E_RNA) where: Base-Base interactions energy: -52.810 where: short stacking energy: -34.040 Base-Backbone interact. energy: -0.261 local terms energy: -44.819664 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -97.072385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.072385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.072385 (E_RNA) where: Base-Base interactions energy: -49.674 where: short stacking energy: -31.893 Base-Backbone interact. energy: -0.398 local terms energy: -47.000686 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -1.122 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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -92.766563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.766563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.766563 (E_RNA) where: Base-Base interactions energy: -35.753 where: short stacking energy: -35.753 Base-Backbone interact. energy: -0.099 local terms energy: -56.913994 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -9.245 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: 385 Temperature: 0.900000 Total energy: -225.489229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.489229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.489229 (E_RNA) where: Base-Base interactions energy: -148.972 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.088 local terms energy: -76.429347 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -218.644348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.644348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.644348 (E_RNA) where: Base-Base interactions energy: -142.576 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.001 local terms energy: -76.068058 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -202.363135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.363135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.363135 (E_RNA) where: Base-Base interactions energy: -132.723 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.878 local terms energy: -68.762138 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -9.699 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -15.874 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -209.308092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.308092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.308092 (E_RNA) where: Base-Base interactions energy: -140.512 where: short stacking energy: -59.428 Base-Backbone interact. energy: 1.277 local terms energy: -70.072710 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -148.659893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.659893 (E_RNA) where: Base-Base interactions energy: -101.307 where: short stacking energy: -49.626 Base-Backbone interact. energy: -0.049 local terms energy: -47.304186 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -0.438 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -194.125562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.125562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.125562 (E_RNA) where: Base-Base interactions energy: -126.004 where: short stacking energy: -53.578 Base-Backbone interact. energy: -0.009 local terms energy: -68.112480 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -94.060455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.060455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.060455 (E_RNA) where: Base-Base interactions energy: -38.998 where: short stacking energy: -38.393 Base-Backbone interact. energy: -0.031 local terms energy: -55.031744 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -84.068628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.068628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.068628 (E_RNA) where: Base-Base interactions energy: -28.283 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.055 local terms energy: -55.731020 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -11.470 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -101.759772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.759772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.759772 (E_RNA) where: Base-Base interactions energy: -48.793 where: short stacking energy: -36.267 Base-Backbone interact. energy: -0.430 local terms energy: -52.536747 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -10.241 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -81.472365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.472365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.472365 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.221 local terms energy: -47.238019 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -222.770182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.770182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.770182 (E_RNA) where: Base-Base interactions energy: -146.927 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.042 local terms energy: -75.801143 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -211.059715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.059715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.059715 (E_RNA) where: Base-Base interactions energy: -137.795 where: short stacking energy: -63.535 Base-Backbone interact. energy: -0.078 local terms energy: -73.186740 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -211.253604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.253604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.253604 (E_RNA) where: Base-Base interactions energy: -151.480 where: short stacking energy: -70.176 Base-Backbone interact. energy: 1.269 local terms energy: -61.042122 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -192.865347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.865347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.865347 (E_RNA) where: Base-Base interactions energy: -120.028 where: short stacking energy: -54.808 Base-Backbone interact. energy: -0.018 local terms energy: -72.819214 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -18.295 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -186.520915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.520915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.520915 (E_RNA) where: Base-Base interactions energy: -116.415 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.670 local terms energy: -69.435877 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -153.188021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.188021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.188021 (E_RNA) where: Base-Base interactions energy: -96.078 where: short stacking energy: -44.067 Base-Backbone interact. energy: -0.565 local terms energy: -56.545178 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -99.497564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.497564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.497564 (E_RNA) where: Base-Base interactions energy: -37.544 where: short stacking energy: -37.544 Base-Backbone interact. energy: -0.133 local terms energy: -61.821281 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -6.075 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -88.158235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.158235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.158235 (E_RNA) where: Base-Base interactions energy: -36.868 where: short stacking energy: -32.569 Base-Backbone interact. energy: 0.468 local terms energy: -51.757985 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -6.595 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -91.400809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.400809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.400809 (E_RNA) where: Base-Base interactions energy: -42.173 where: short stacking energy: -33.326 Base-Backbone interact. energy: -0.003 local terms energy: -49.224559 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -8.480 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -5.909 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -83.905868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.905868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.905868 (E_RNA) where: Base-Base interactions energy: -31.555 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.606 local terms energy: -51.744696 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -12.930 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -218.717494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.717494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.717494 (E_RNA) where: Base-Base interactions energy: -149.136 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.001 local terms energy: -69.580544 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -18.249 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -218.290328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.290328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.290328 (E_RNA) where: Base-Base interactions energy: -143.960 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.002 local terms energy: -74.328667 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -209.264761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.264761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.264761 (E_RNA) where: Base-Base interactions energy: -135.032 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.000 local terms energy: -74.232700 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -187.325279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.325279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.325279 (E_RNA) where: Base-Base interactions energy: -121.976 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.005 local terms energy: -65.343699 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -8.312 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -192.718821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.718821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.718821 (E_RNA) where: Base-Base interactions energy: -124.065 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.205 local terms energy: -68.448193 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -14.510 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -165.870810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.870810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.870810 (E_RNA) where: Base-Base interactions energy: -103.110 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.375 local terms energy: -62.385825 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -10.911 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -106.161003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.161003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.161003 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.041 local terms energy: -57.030191 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -3.961 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -101.728289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.728289 (E_RNA) where: Base-Base interactions energy: -48.744 where: short stacking energy: -39.117 Base-Backbone interact. energy: -0.053 local terms energy: -52.931861 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -91.583821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.583821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.583821 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -37.892 Base-Backbone interact. energy: 1.201 local terms energy: -48.356201 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -5.432 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -77.474555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.474555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.474555 (E_RNA) where: Base-Base interactions energy: -34.894 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.492 local terms energy: -42.088964 where: bonds (distance) C4'-P energy: -8.203 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -211.597642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.597642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.597642 (E_RNA) where: Base-Base interactions energy: -145.499 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.051 local terms energy: -66.047613 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -224.063042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.063042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.063042 (E_RNA) where: Base-Base interactions energy: -154.899 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.001 local terms energy: -69.163035 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -208.875717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.875717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.875717 (E_RNA) where: Base-Base interactions energy: -141.667 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.003 local terms energy: -67.205689 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -171.314146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.314146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.314146 (E_RNA) where: Base-Base interactions energy: -106.285 where: short stacking energy: -61.028 Base-Backbone interact. energy: -0.280 local terms energy: -64.749235 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -14.318 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -157.596351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.596351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.596351 (E_RNA) where: Base-Base interactions energy: -87.204 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.089 local terms energy: -70.303833 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -191.751063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.751063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.751063 (E_RNA) where: Base-Base interactions energy: -126.786 where: short stacking energy: -54.667 Base-Backbone interact. energy: 0.669 local terms energy: -65.634423 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -100.098009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.098009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.098009 (E_RNA) where: Base-Base interactions energy: -43.636 where: short stacking energy: -43.636 Base-Backbone interact. energy: -0.275 local terms energy: -56.186889 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -5.568 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -86.740529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.740529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.740529 (E_RNA) where: Base-Base interactions energy: -37.677 where: short stacking energy: -29.637 Base-Backbone interact. energy: 1.179 local terms energy: -50.243258 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -9.919 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: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -87.183371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.183371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.183371 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -18.851 Base-Backbone interact. energy: -0.791 local terms energy: -44.302312 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -10.525 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -78.819712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.819712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.819712 (E_RNA) where: Base-Base interactions energy: -25.488 where: short stacking energy: -25.174 Base-Backbone interact. energy: -0.078 local terms energy: -53.253331 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -2.595 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -220.744275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.744275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.744275 (E_RNA) where: Base-Base interactions energy: -152.335 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.006 local terms energy: -68.403993 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -215.744845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.744845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.744845 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -68.369 Base-Backbone interact. energy: -0.003 local terms energy: -79.915699 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -213.312798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.312798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.312798 (E_RNA) where: Base-Base interactions energy: -133.785 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.245 local terms energy: -79.282897 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -164.904341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.904341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.904341 (E_RNA) where: Base-Base interactions energy: -98.263 where: short stacking energy: -46.218 Base-Backbone interact. energy: -0.525 local terms energy: -66.116434 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -11.167 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -177.757793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.757793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.757793 (E_RNA) where: Base-Base interactions energy: -121.133 where: short stacking energy: -50.345 Base-Backbone interact. energy: -0.226 local terms energy: -56.398911 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -5.572 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -169.974042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.974042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.974042 (E_RNA) where: Base-Base interactions energy: -109.397 where: short stacking energy: -53.800 Base-Backbone interact. energy: -0.281 local terms energy: -60.296153 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -8.134 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -100.881473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.881473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.881473 (E_RNA) where: Base-Base interactions energy: -40.037 where: short stacking energy: -31.717 Base-Backbone interact. energy: -0.021 local terms energy: -60.823873 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -98.817609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.817609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.817609 (E_RNA) where: Base-Base interactions energy: -42.805 where: short stacking energy: -32.026 Base-Backbone interact. energy: -0.005 local terms energy: -56.007736 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -95.631524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.631524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.631524 (E_RNA) where: Base-Base interactions energy: -41.179 where: short stacking energy: -22.994 Base-Backbone interact. energy: -0.092 local terms energy: -54.360444 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -6.131 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: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -90.361947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.361947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.361947 (E_RNA) where: Base-Base interactions energy: -36.401 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.661 local terms energy: -53.299770 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -218.436936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.436936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.436936 (E_RNA) where: Base-Base interactions energy: -140.446 where: short stacking energy: -63.963 Base-Backbone interact. energy: -0.072 local terms energy: -77.919109 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -216.805330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.805330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.805330 (E_RNA) where: Base-Base interactions energy: -138.055 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.004 local terms energy: -78.746302 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -171.585718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.585718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.585718 (E_RNA) where: Base-Base interactions energy: -109.937 where: short stacking energy: -51.319 Base-Backbone interact. energy: 0.101 local terms energy: -61.749626 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -201.223099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.223099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.223099 (E_RNA) where: Base-Base interactions energy: -133.556 where: short stacking energy: -56.913 Base-Backbone interact. energy: -0.270 local terms energy: -67.397171 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -165.020160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.020160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.020160 (E_RNA) where: Base-Base interactions energy: -111.665 where: short stacking energy: -41.363 Base-Backbone interact. energy: 0.964 local terms energy: -54.319210 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -6.375 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: 390 Temperature: 1.150000 Total energy: -146.260278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.260278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.260278 (E_RNA) where: Base-Base interactions energy: -79.820 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.318 local terms energy: -66.121795 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -91.501988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.501988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.501988 (E_RNA) where: Base-Base interactions energy: -43.740 where: short stacking energy: -43.740 Base-Backbone interact. energy: -0.075 local terms energy: -47.686757 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -7.559 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -88.747874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.747874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.747874 (E_RNA) where: Base-Base interactions energy: -35.294 where: short stacking energy: -32.054 Base-Backbone interact. energy: -0.092 local terms energy: -53.361503 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -94.417548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.417548 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -33.357 Base-Backbone interact. energy: -0.094 local terms energy: -60.967042 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -76.367511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.367511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.367511 (E_RNA) where: Base-Base interactions energy: -28.496 where: short stacking energy: -25.313 Base-Backbone interact. energy: 0.068 local terms energy: -47.939624 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -6.688 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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -222.703893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.703893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.703893 (E_RNA) where: Base-Base interactions energy: -145.781 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.001 local terms energy: -76.922280 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -177.748568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.748568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.748568 (E_RNA) where: Base-Base interactions energy: -112.485 where: short stacking energy: -56.633 Base-Backbone interact. energy: -1.245 local terms energy: -64.019130 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -202.382690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.382690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.382690 (E_RNA) where: Base-Base interactions energy: -136.348 where: short stacking energy: -63.941 Base-Backbone interact. energy: -0.059 local terms energy: -65.976118 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -203.924462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.924462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.924462 (E_RNA) where: Base-Base interactions energy: -133.007 where: short stacking energy: -55.405 Base-Backbone interact. energy: -0.389 local terms energy: -70.528312 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -175.286918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.286918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.286918 (E_RNA) where: Base-Base interactions energy: -108.286 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.004 local terms energy: -66.997635 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -153.553702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.553702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.553702 (E_RNA) where: Base-Base interactions energy: -95.520 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.327 local terms energy: -57.706487 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -143.837935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.837935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.837935 (E_RNA) where: Base-Base interactions energy: -84.909 where: short stacking energy: -41.645 Base-Backbone interact. energy: -0.522 local terms energy: -58.407425 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -78.708806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.708806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.708806 (E_RNA) where: Base-Base interactions energy: -26.850 where: short stacking energy: -23.696 Base-Backbone interact. energy: -0.132 local terms energy: -51.726603 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -6.136 flat angles P-C4'-P energy: -12.701 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: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -93.513237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.513237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.513237 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -33.056 Base-Backbone interact. energy: 1.171 local terms energy: -50.189792 where: bonds (distance) C4'-P energy: -8.211 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -1.853 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -79.032732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.032732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.032732 (E_RNA) where: Base-Base interactions energy: -32.974 where: short stacking energy: -32.409 Base-Backbone interact. energy: -0.089 local terms energy: -45.969779 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -227.510306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.510306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.510306 (E_RNA) where: Base-Base interactions energy: -148.587 where: short stacking energy: -73.644 Base-Backbone interact. energy: 0.227 local terms energy: -79.150433 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -178.342565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.342565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.342565 (E_RNA) where: Base-Base interactions energy: -115.079 where: short stacking energy: -54.301 Base-Backbone interact. energy: -0.198 local terms energy: -63.065146 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -215.888810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.888810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.888810 (E_RNA) where: Base-Base interactions energy: -140.908 where: short stacking energy: -66.850 Base-Backbone interact. energy: -0.002 local terms energy: -74.978721 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -19.544 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -196.873548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.873548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.873548 (E_RNA) where: Base-Base interactions energy: -126.936 where: short stacking energy: -53.004 Base-Backbone interact. energy: -0.302 local terms energy: -69.634839 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -151.253219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.253219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.253219 (E_RNA) where: Base-Base interactions energy: -90.404 where: short stacking energy: -49.843 Base-Backbone interact. energy: 0.208 local terms energy: -61.057567 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -12.678 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -190.320749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.320749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.320749 (E_RNA) where: Base-Base interactions energy: -125.300 where: short stacking energy: -53.066 Base-Backbone interact. energy: -0.105 local terms energy: -64.915696 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -10.866 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: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -151.673199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.673199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.673199 (E_RNA) where: Base-Base interactions energy: -87.741 where: short stacking energy: -47.365 Base-Backbone interact. energy: -0.125 local terms energy: -63.806815 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -11.606 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -94.872718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.872718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.872718 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -40.344 Base-Backbone interact. energy: -0.030 local terms energy: -49.052223 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -105.805109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.805109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805109 (E_RNA) where: Base-Base interactions energy: -55.487 where: short stacking energy: -25.300 Base-Backbone interact. energy: 0.559 local terms energy: -50.877241 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: 1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -76.266496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.266496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.266496 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -23.042 Base-Backbone interact. energy: -0.340 local terms energy: -43.350493 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -7.188 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: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -222.751709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.751709 (E_RNA) where: Base-Base interactions energy: -144.841 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.105 local terms energy: -77.805586 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -216.795677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.795677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.795677 (E_RNA) where: Base-Base interactions energy: -145.502 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.004 local terms energy: -71.290550 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -14.464 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -171.023953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.023953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.023953 (E_RNA) where: Base-Base interactions energy: -97.299 where: short stacking energy: -51.737 Base-Backbone interact. energy: -0.569 local terms energy: -73.155370 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -14.861 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -211.719745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.719745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.719745 (E_RNA) where: Base-Base interactions energy: -142.176 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.001 local terms energy: -69.541969 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -11.713 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -144.623388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.623388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.623388 (E_RNA) where: Base-Base interactions energy: -82.912 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.268 local terms energy: -61.443256 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -192.428340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.428340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.428340 (E_RNA) where: Base-Base interactions energy: -123.840 where: short stacking energy: -56.187 Base-Backbone interact. energy: -0.406 local terms energy: -68.181848 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -150.924041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.924041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.924041 (E_RNA) where: Base-Base interactions energy: -90.378 where: short stacking energy: -53.655 Base-Backbone interact. energy: -0.106 local terms energy: -60.439556 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -80.632406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.632406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.632406 (E_RNA) where: Base-Base interactions energy: -29.880 where: short stacking energy: -23.454 Base-Backbone interact. energy: -0.250 local terms energy: -50.502700 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -85.995245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.995245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.995245 (E_RNA) where: Base-Base interactions energy: -37.998 where: short stacking energy: -36.749 Base-Backbone interact. energy: -0.939 local terms energy: -47.058796 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -3.085 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -78.899123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.899123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.899123 (E_RNA) where: Base-Base interactions energy: -38.787 where: short stacking energy: -22.788 Base-Backbone interact. energy: -0.264 local terms energy: -39.847895 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -1.439 tors. eta vs tors. theta energy: 0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -216.055869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.055869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.055869 (E_RNA) where: Base-Base interactions energy: -143.576 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.228 local terms energy: -72.251086 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -216.074081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.074081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.074081 (E_RNA) where: Base-Base interactions energy: -145.163 where: short stacking energy: -62.304 Base-Backbone interact. energy: 0.372 local terms energy: -71.282956 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -202.117578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.117578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.117578 (E_RNA) where: Base-Base interactions energy: -130.851 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.573 local terms energy: -70.693715 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -15.922 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -155.015887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.015887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.015887 (E_RNA) where: Base-Base interactions energy: -86.359 where: short stacking energy: -45.499 Base-Backbone interact. energy: -0.244 local terms energy: -68.413458 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -209.361298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.361298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.361298 (E_RNA) where: Base-Base interactions energy: -130.693 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.541 local terms energy: -78.126658 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -146.657722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.657722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.657722 (E_RNA) where: Base-Base interactions energy: -87.165 where: short stacking energy: -52.322 Base-Backbone interact. energy: -0.707 local terms energy: -58.785374 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -11.390 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -151.699791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.699791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.699791 (E_RNA) where: Base-Base interactions energy: -90.093 where: short stacking energy: -47.146 Base-Backbone interact. energy: -0.167 local terms energy: -61.439720 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -10.904 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: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -85.551184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.551184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.551184 (E_RNA) where: Base-Base interactions energy: -32.270 where: short stacking energy: -32.270 Base-Backbone interact. energy: -0.081 local terms energy: -53.200766 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -8.406 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -95.821161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.821161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.821161 (E_RNA) where: Base-Base interactions energy: -50.739 where: short stacking energy: -24.543 Base-Backbone interact. energy: -0.359 local terms energy: -44.722427 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -88.285438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.285438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.285438 (E_RNA) where: Base-Base interactions energy: -35.963 where: short stacking energy: -24.224 Base-Backbone interact. energy: -0.486 local terms energy: -51.836355 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -3.212 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -228.424107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.424107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.424107 (E_RNA) where: Base-Base interactions energy: -150.728 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.000 local terms energy: -77.695948 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -209.278999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.278999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.278999 (E_RNA) where: Base-Base interactions energy: -143.576 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.119 local terms energy: -65.584367 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -16.057 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -205.606851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.606851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.606851 (E_RNA) where: Base-Base interactions energy: -131.753 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.117 local terms energy: -73.736519 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -16.320 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -205.433342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.433342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.433342 (E_RNA) where: Base-Base interactions energy: -129.468 where: short stacking energy: -58.224 Base-Backbone interact. energy: 0.162 local terms energy: -76.128078 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -148.705646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.705646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.705646 (E_RNA) where: Base-Base interactions energy: -93.674 where: short stacking energy: -43.392 Base-Backbone interact. energy: -0.190 local terms energy: -54.841462 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.222 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -133.981548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.981548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.981548 (E_RNA) where: Base-Base interactions energy: -77.288 where: short stacking energy: -40.424 Base-Backbone interact. energy: -0.101 local terms energy: -56.592404 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -7.223 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -146.671836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.671836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671836 (E_RNA) where: Base-Base interactions energy: -84.466 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.201 local terms energy: -62.004872 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -86.898327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.898327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.898327 (E_RNA) where: Base-Base interactions energy: -29.430 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.152 local terms energy: -57.316224 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -108.113061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.113061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.113061 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.076 local terms energy: -39.512657 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -7.587 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -80.203015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.203015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.203015 (E_RNA) where: Base-Base interactions energy: -43.797 where: short stacking energy: -19.559 Base-Backbone interact. energy: -0.245 local terms energy: -36.161624 where: bonds (distance) C4'-P energy: -9.388 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -3.538 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -227.028058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.028058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.028058 (E_RNA) where: Base-Base interactions energy: -146.954 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.770 local terms energy: -79.304897 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -219.926507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.926507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.926507 (E_RNA) where: Base-Base interactions energy: -143.300 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.003 local terms energy: -76.623043 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -208.888190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.888190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.888190 (E_RNA) where: Base-Base interactions energy: -134.597 where: short stacking energy: -61.372 Base-Backbone interact. energy: -0.002 local terms energy: -74.289468 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -199.173822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.173822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.173822 (E_RNA) where: Base-Base interactions energy: -129.046 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.003 local terms energy: -70.125408 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -145.906018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.906018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.906018 (E_RNA) where: Base-Base interactions energy: -84.088 where: short stacking energy: -46.963 Base-Backbone interact. energy: -0.131 local terms energy: -61.686248 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -149.913058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.913058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.913058 (E_RNA) where: Base-Base interactions energy: -91.248 where: short stacking energy: -46.000 Base-Backbone interact. energy: -0.137 local terms energy: -58.527922 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -9.002 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: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -101.489748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.489748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.489748 (E_RNA) where: Base-Base interactions energy: -47.212 where: short stacking energy: -36.061 Base-Backbone interact. energy: -0.103 local terms energy: -54.174745 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -112.570866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.570866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.570866 (E_RNA) where: Base-Base interactions energy: -58.777 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.039 local terms energy: -53.755265 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -87.900311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.900311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.900311 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -35.129 Base-Backbone interact. energy: -0.049 local terms energy: -52.406146 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -86.194346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.194346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.194346 (E_RNA) where: Base-Base interactions energy: -30.152 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.031 local terms energy: -56.010923 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -223.499592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.499592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.499592 (E_RNA) where: Base-Base interactions energy: -146.214 where: short stacking energy: -70.810 Base-Backbone interact. energy: -0.547 local terms energy: -76.738852 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -220.265537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.265537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.265537 (E_RNA) where: Base-Base interactions energy: -150.560 where: short stacking energy: -71.591 Base-Backbone interact. energy: -0.381 local terms energy: -69.324841 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -206.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.394546 (E_RNA) where: Base-Base interactions energy: -142.385 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.011 local terms energy: -63.997898 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.142 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -161.191270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.191270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.191270 (E_RNA) where: Base-Base interactions energy: -96.910 where: short stacking energy: -62.043 Base-Backbone interact. energy: -0.052 local terms energy: -64.228722 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -195.775046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.775046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.775046 (E_RNA) where: Base-Base interactions energy: -124.250 where: short stacking energy: -62.753 Base-Backbone interact. energy: -0.496 local terms energy: -71.029254 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -96.222861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.222861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.222861 (E_RNA) where: Base-Base interactions energy: -41.795 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.260 local terms energy: -54.168162 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -136.796191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.796191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.796191 (E_RNA) where: Base-Base interactions energy: -86.653 where: short stacking energy: -42.417 Base-Backbone interact. energy: -0.205 local terms energy: -49.938121 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -88.139500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.139500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.139500 (E_RNA) where: Base-Base interactions energy: -36.847 where: short stacking energy: -31.938 Base-Backbone interact. energy: -0.223 local terms energy: -51.069839 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -2.610 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -126.424699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.424699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.424699 (E_RNA) where: Base-Base interactions energy: -66.829 where: short stacking energy: -37.206 Base-Backbone interact. energy: -0.095 local terms energy: -59.499830 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -79.933862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.933862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.933862 (E_RNA) where: Base-Base interactions energy: -35.039 where: short stacking energy: -19.973 Base-Backbone interact. energy: -0.473 local terms energy: -44.421766 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -225.782483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.782483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.782483 (E_RNA) where: Base-Base interactions energy: -146.652 where: short stacking energy: -62.879 Base-Backbone interact. energy: -0.029 local terms energy: -79.101986 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -210.770871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.770871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.770871 (E_RNA) where: Base-Base interactions energy: -134.992 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.112 local terms energy: -75.667611 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -150.517454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.517454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.517454 (E_RNA) where: Base-Base interactions energy: -89.352 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.153 local terms energy: -61.012109 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.266 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -210.401219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.401219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.401219 (E_RNA) where: Base-Base interactions energy: -141.361 where: short stacking energy: -60.598 Base-Backbone interact. energy: -0.715 local terms energy: -68.324750 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -197.552789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.552789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.552789 (E_RNA) where: Base-Base interactions energy: -128.480 where: short stacking energy: -62.155 Base-Backbone interact. energy: -0.134 local terms energy: -68.938316 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -114.172601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.172601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.172601 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -35.628 Base-Backbone interact. energy: -0.152 local terms energy: -60.097898 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -8.294 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -147.039202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.039202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.039202 (E_RNA) where: Base-Base interactions energy: -95.055 where: short stacking energy: -43.021 Base-Backbone interact. energy: 1.436 local terms energy: -53.419703 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -7.177 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -97.356599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.356599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.356599 (E_RNA) where: Base-Base interactions energy: -43.399 where: short stacking energy: -37.407 Base-Backbone interact. energy: -0.092 local terms energy: -53.865668 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -89.432129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.432129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.432129 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -41.124 Base-Backbone interact. energy: -0.144 local terms energy: -48.151300 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -74.808213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.808213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.808213 (E_RNA) where: Base-Base interactions energy: -27.981 where: short stacking energy: -20.466 Base-Backbone interact. energy: 0.749 local terms energy: -47.576599 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -219.237246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.237246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.237246 (E_RNA) where: Base-Base interactions energy: -146.496 where: short stacking energy: -67.439 Base-Backbone interact. energy: -0.005 local terms energy: -72.736082 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -17.075 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -211.723903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.723903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.723903 (E_RNA) where: Base-Base interactions energy: -146.719 where: short stacking energy: -58.142 Base-Backbone interact. energy: -0.087 local terms energy: -64.918464 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -164.686957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.686957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.686957 (E_RNA) where: Base-Base interactions energy: -95.454 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.950 local terms energy: -68.282641 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -8.797 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -196.499444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.499444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.499444 (E_RNA) where: Base-Base interactions energy: -128.385 where: short stacking energy: -56.299 Base-Backbone interact. energy: -0.722 local terms energy: -67.392880 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -197.366278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.366278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.366278 (E_RNA) where: Base-Base interactions energy: -130.875 where: short stacking energy: -67.284 Base-Backbone interact. energy: 0.401 local terms energy: -66.892321 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -136.743993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.743993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.743993 (E_RNA) where: Base-Base interactions energy: -82.902 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.697 local terms energy: -53.144975 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -96.720492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.720492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.720492 (E_RNA) where: Base-Base interactions energy: -47.353 where: short stacking energy: -41.435 Base-Backbone interact. energy: -0.227 local terms energy: -49.141065 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -84.953729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.953729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.953729 (E_RNA) where: Base-Base interactions energy: -29.350 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.048 local terms energy: -55.555462 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -84.563463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.563463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.563463 (E_RNA) where: Base-Base interactions energy: -30.502 where: short stacking energy: -25.836 Base-Backbone interact. energy: 1.949 local terms energy: -56.009820 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -82.514159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.514159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.514159 (E_RNA) where: Base-Base interactions energy: -36.519 where: short stacking energy: -36.519 Base-Backbone interact. energy: 0.407 local terms energy: -46.401833 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -7.936 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -215.688267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.688267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.688267 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -59.513 Base-Backbone interact. energy: -0.036 local terms energy: -73.041615 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -215.946424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.946424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.946424 (E_RNA) where: Base-Base interactions energy: -138.303 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.015 local terms energy: -77.628494 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -10.123 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: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -210.235215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.235215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.235215 (E_RNA) where: Base-Base interactions energy: -139.072 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.538 local terms energy: -70.624587 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -157.509394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.509394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.509394 (E_RNA) where: Base-Base interactions energy: -95.707 where: short stacking energy: -51.945 Base-Backbone interact. energy: -0.073 local terms energy: -61.728829 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -12.828 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -203.033785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.033785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.033785 (E_RNA) where: Base-Base interactions energy: -125.631 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.422 local terms energy: -76.981229 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -145.584194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.584194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.584194 (E_RNA) where: Base-Base interactions energy: -93.181 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.454 local terms energy: -51.949059 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -8.836 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -86.040714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.040714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.040714 (E_RNA) where: Base-Base interactions energy: -28.042 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.093 local terms energy: -57.905562 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -104.609229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.609229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.609229 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.005 local terms energy: -62.447177 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -117.340574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.340574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.340574 (E_RNA) where: Base-Base interactions energy: -58.031 where: short stacking energy: -23.168 Base-Backbone interact. energy: -0.752 local terms energy: -58.557664 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.779 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -73.268351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.268351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.268351 (E_RNA) where: Base-Base interactions energy: -30.361 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.246 local terms energy: -42.661646 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -0.793 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: 401 Temperature: 0.900000 Total energy: -222.071469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.071469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.071469 (E_RNA) where: Base-Base interactions energy: -147.491 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.161 local terms energy: -74.419667 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -211.463883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.463883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.463883 (E_RNA) where: Base-Base interactions energy: -137.183 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.126 local terms energy: -74.154448 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -15.645 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -211.799580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.799580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.799580 (E_RNA) where: Base-Base interactions energy: -138.531 where: short stacking energy: -63.753 Base-Backbone interact. energy: -0.071 local terms energy: -73.197679 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -20.644 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -213.191551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.191551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.191551 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -68.490 Base-Backbone interact. energy: 0.564 local terms energy: -70.930413 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -166.076773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.076773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.076773 (E_RNA) where: Base-Base interactions energy: -109.749 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.067 local terms energy: -56.260568 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -0.512 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -133.261178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.261178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.261178 (E_RNA) where: Base-Base interactions energy: -79.590 where: short stacking energy: -45.627 Base-Backbone interact. energy: 0.790 local terms energy: -54.460426 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -6.648 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -93.872506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.872506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.872506 (E_RNA) where: Base-Base interactions energy: -39.042 where: short stacking energy: -33.255 Base-Backbone interact. energy: -0.102 local terms energy: -54.728840 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -6.070 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -111.481750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.481750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.481750 (E_RNA) where: Base-Base interactions energy: -62.800 where: short stacking energy: -32.783 Base-Backbone interact. energy: 0.227 local terms energy: -48.909222 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -83.121917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.121917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.121917 (E_RNA) where: Base-Base interactions energy: -36.177 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.278 local terms energy: -46.666752 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -5.949 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -82.580490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.580490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.580490 (E_RNA) where: Base-Base interactions energy: -31.228 where: short stacking energy: -22.989 Base-Backbone interact. energy: -2.346 local terms energy: -49.005996 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -7.083 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -222.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.859656 (E_RNA) where: Base-Base interactions energy: -148.923 where: short stacking energy: -70.952 Base-Backbone interact. energy: -0.004 local terms energy: -73.932843 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -222.600253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.600253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.600253 (E_RNA) where: Base-Base interactions energy: -149.034 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.011 local terms energy: -73.554491 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -14.931 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -214.751086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.751086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.751086 (E_RNA) where: Base-Base interactions energy: -138.151 where: short stacking energy: -63.511 Base-Backbone interact. energy: -0.115 local terms energy: -76.485157 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -18.506 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -214.075574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.075574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.075574 (E_RNA) where: Base-Base interactions energy: -145.027 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.007 local terms energy: -69.040728 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -17.143 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -146.129429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.129429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.129429 (E_RNA) where: Base-Base interactions energy: -80.855 where: short stacking energy: -40.026 Base-Backbone interact. energy: -3.553 local terms energy: -61.721246 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.139 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -145.361909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.361909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.361909 (E_RNA) where: Base-Base interactions energy: -82.144 where: short stacking energy: -47.520 Base-Backbone interact. energy: -0.103 local terms energy: -63.114982 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -91.514751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.514751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.514751 (E_RNA) where: Base-Base interactions energy: -38.672 where: short stacking energy: -34.859 Base-Backbone interact. energy: 0.033 local terms energy: -52.875447 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -88.586671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.586671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.586671 (E_RNA) where: Base-Base interactions energy: -40.665 where: short stacking energy: -25.071 Base-Backbone interact. energy: -0.527 local terms energy: -47.394755 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -6.193 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -83.466937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.466937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.466937 (E_RNA) where: Base-Base interactions energy: -36.684 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.172 local terms energy: -46.610385 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -85.901311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.901311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.901311 (E_RNA) where: Base-Base interactions energy: -36.046 where: short stacking energy: -34.582 Base-Backbone interact. energy: -0.214 local terms energy: -49.640716 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -4.280 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: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -226.827760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.827760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.827760 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -70.419 Base-Backbone interact. energy: -0.575 local terms energy: -79.326777 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -19.571 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: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -221.520173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.520173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.520173 (E_RNA) where: Base-Base interactions energy: -144.619 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.099 local terms energy: -76.802096 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -227.400706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.400706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.400706 (E_RNA) where: Base-Base interactions energy: -150.068 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.000 local terms energy: -77.332891 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -21.673 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -204.736486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.736486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.736486 (E_RNA) where: Base-Base interactions energy: -137.132 where: short stacking energy: -56.316 Base-Backbone interact. energy: -1.285 local terms energy: -66.319072 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -9.090 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -19.387 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -159.640345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.640345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.640345 (E_RNA) where: Base-Base interactions energy: -95.591 where: short stacking energy: -52.420 Base-Backbone interact. energy: -0.364 local terms energy: -63.684935 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -13.526 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -140.724423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.724423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.724423 (E_RNA) where: Base-Base interactions energy: -85.376 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.010 local terms energy: -55.337842 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -92.378005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.378005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.378005 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -33.961 Base-Backbone interact. energy: 1.171 local terms energy: -59.587973 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -107.639895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.639895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.639895 (E_RNA) where: Base-Base interactions energy: -49.172 where: short stacking energy: -32.494 Base-Backbone interact. energy: -0.675 local terms energy: -57.793774 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -83.608291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.608291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.608291 (E_RNA) where: Base-Base interactions energy: -34.026 where: short stacking energy: -28.196 Base-Backbone interact. energy: 0.767 local terms energy: -50.349250 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -80.176616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.176616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.176616 (E_RNA) where: Base-Base interactions energy: -26.744 where: short stacking energy: -25.570 Base-Backbone interact. energy: -0.230 local terms energy: -53.202571 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -225.928829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.928829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.928829 (E_RNA) where: Base-Base interactions energy: -148.726 where: short stacking energy: -69.897 Base-Backbone interact. energy: -1.595 local terms energy: -75.607453 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -220.590221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.590221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.590221 (E_RNA) where: Base-Base interactions energy: -149.421 where: short stacking energy: -63.701 Base-Backbone interact. energy: -0.304 local terms energy: -70.864739 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -217.948989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.948989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.948989 (E_RNA) where: Base-Base interactions energy: -142.430 where: short stacking energy: -72.157 Base-Backbone interact. energy: -0.764 local terms energy: -74.755280 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -202.778891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.778891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.778891 (E_RNA) where: Base-Base interactions energy: -129.372 where: short stacking energy: -52.675 Base-Backbone interact. energy: -0.051 local terms energy: -73.355568 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -14.109 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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -171.759746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.759746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.759746 (E_RNA) where: Base-Base interactions energy: -121.397 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.029 local terms energy: -50.334569 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -2.876 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -131.400305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.400305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.400305 (E_RNA) where: Base-Base interactions energy: -82.656 where: short stacking energy: -34.897 Base-Backbone interact. energy: -0.327 local terms energy: -48.416797 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -93.910934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.910934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.910934 (E_RNA) where: Base-Base interactions energy: -41.264 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.017 local terms energy: -52.630123 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -83.655729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.655729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.655729 (E_RNA) where: Base-Base interactions energy: -33.556 where: short stacking energy: -24.114 Base-Backbone interact. energy: 0.555 local terms energy: -50.654104 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -85.001013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.001013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.001013 (E_RNA) where: Base-Base interactions energy: -40.260 where: short stacking energy: -22.764 Base-Backbone interact. energy: -0.718 local terms energy: -44.022498 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: 1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -85.833588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.833588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.833588 (E_RNA) where: Base-Base interactions energy: -39.592 where: short stacking energy: -25.812 Base-Backbone interact. energy: -0.239 local terms energy: -46.002311 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: 0.168 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -218.764831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.764831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.764831 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -61.402 Base-Backbone interact. energy: 0.314 local terms energy: -70.226552 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -224.637492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.637492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.637492 (E_RNA) where: Base-Base interactions energy: -145.573 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.003 local terms energy: -79.061638 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -217.229004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.229004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.229004 (E_RNA) where: Base-Base interactions energy: -144.154 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.002 local terms energy: -73.073240 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -186.191821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.191821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.191821 (E_RNA) where: Base-Base interactions energy: -120.212 where: short stacking energy: -55.566 Base-Backbone interact. energy: -1.174 local terms energy: -64.805405 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -12.968 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -212.439267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.439267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.439267 (E_RNA) where: Base-Base interactions energy: -142.563 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.705 local terms energy: -69.171255 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -11.090 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -134.774313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.774313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.774313 (E_RNA) where: Base-Base interactions energy: -72.536 where: short stacking energy: -43.859 Base-Backbone interact. energy: 1.047 local terms energy: -63.285717 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -9.913 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -95.201131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.201131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.201131 (E_RNA) where: Base-Base interactions energy: -35.951 where: short stacking energy: -27.023 Base-Backbone interact. energy: -0.071 local terms energy: -59.180010 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -87.055185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.055185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.055185 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -28.718 Base-Backbone interact. energy: -0.081 local terms energy: -52.918969 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -94.602705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.602705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.602705 (E_RNA) where: Base-Base interactions energy: -32.272 where: short stacking energy: -28.754 Base-Backbone interact. energy: -0.161 local terms energy: -62.170551 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -85.781273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.781273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.781273 (E_RNA) where: Base-Base interactions energy: -44.352 where: short stacking energy: -31.374 Base-Backbone interact. energy: -0.343 local terms energy: -41.086613 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -228.910100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.910100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.910100 (E_RNA) where: Base-Base interactions energy: -148.784 where: short stacking energy: -74.660 Base-Backbone interact. energy: -0.195 local terms energy: -79.930838 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -217.768893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.768893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.768893 (E_RNA) where: Base-Base interactions energy: -144.793 where: short stacking energy: -67.101 Base-Backbone interact. energy: -0.005 local terms energy: -72.971618 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -16.018 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -211.311725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.311725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.311725 (E_RNA) where: Base-Base interactions energy: -142.435 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.001 local terms energy: -68.875861 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -14.080 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: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -165.499465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.499465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.499465 (E_RNA) where: Base-Base interactions energy: -98.208 where: short stacking energy: -54.367 Base-Backbone interact. energy: -0.020 local terms energy: -67.271282 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -10.091 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -202.947516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.947516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.947516 (E_RNA) where: Base-Base interactions energy: -138.729 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.019 local terms energy: -64.200235 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -137.340206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.340206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.340206 (E_RNA) where: Base-Base interactions energy: -81.848 where: short stacking energy: -42.720 Base-Backbone interact. energy: -0.061 local terms energy: -55.431101 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -87.365862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.365862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.365862 (E_RNA) where: Base-Base interactions energy: -36.964 where: short stacking energy: -26.577 Base-Backbone interact. energy: 0.024 local terms energy: -50.425614 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -10.662 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -90.148153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.148153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.148153 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -34.573 Base-Backbone interact. energy: -0.079 local terms energy: -56.665431 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -104.607242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.607242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.607242 (E_RNA) where: Base-Base interactions energy: -50.287 where: short stacking energy: -33.294 Base-Backbone interact. energy: 0.080 local terms energy: -54.399997 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -5.851 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -87.062063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.062063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.062063 (E_RNA) where: Base-Base interactions energy: -40.640 where: short stacking energy: -28.536 Base-Backbone interact. energy: -0.169 local terms energy: -46.253686 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -7.632 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -233.465768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.465768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.465768 (E_RNA) where: Base-Base interactions energy: -153.670 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.203 local terms energy: -79.593067 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -214.337178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.337178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.337178 (E_RNA) where: Base-Base interactions energy: -136.977 where: short stacking energy: -65.384 Base-Backbone interact. energy: -0.813 local terms energy: -76.546411 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -212.218937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.218937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.218937 (E_RNA) where: Base-Base interactions energy: -140.010 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.124 local terms energy: -72.084800 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -210.186771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.186771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.186771 (E_RNA) where: Base-Base interactions energy: -137.744 where: short stacking energy: -68.703 Base-Backbone interact. energy: 0.137 local terms energy: -72.579636 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -150.307386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.307386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.307386 (E_RNA) where: Base-Base interactions energy: -90.400 where: short stacking energy: -45.011 Base-Backbone interact. energy: -1.187 local terms energy: -58.720891 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -13.353 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -104.553460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.553460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.553460 (E_RNA) where: Base-Base interactions energy: -57.808 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.051 local terms energy: -46.695296 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -133.267222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.267222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.267222 (E_RNA) where: Base-Base interactions energy: -78.293 where: short stacking energy: -44.906 Base-Backbone interact. energy: -0.204 local terms energy: -54.770605 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -3.218 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -90.262495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.262495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.262495 (E_RNA) where: Base-Base interactions energy: -33.375 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.105 local terms energy: -56.782566 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -90.099920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.099920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.099920 (E_RNA) where: Base-Base interactions energy: -48.842 where: short stacking energy: -28.577 Base-Backbone interact. energy: -0.467 local terms energy: -40.791536 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -8.216 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -106.605097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.605097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.605097 (E_RNA) where: Base-Base interactions energy: -48.804 where: short stacking energy: -22.145 Base-Backbone interact. energy: 1.053 local terms energy: -58.853674 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -226.458480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.458480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.458480 (E_RNA) where: Base-Base interactions energy: -148.767 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.004 local terms energy: -77.687452 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -227.399713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.399713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.399713 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.705 local terms energy: -78.434380 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -211.775007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.775007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.775007 (E_RNA) where: Base-Base interactions energy: -148.061 where: short stacking energy: -70.166 Base-Backbone interact. energy: -0.007 local terms energy: -63.707360 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -17.559 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -210.995455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.995455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.995455 (E_RNA) where: Base-Base interactions energy: -140.886 where: short stacking energy: -66.257 Base-Backbone interact. energy: -0.275 local terms energy: -69.834262 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -17.714 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -161.278030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.278030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.278030 (E_RNA) where: Base-Base interactions energy: -102.155 where: short stacking energy: -52.862 Base-Backbone interact. energy: 1.114 local terms energy: -60.236747 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -112.186182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.186182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.186182 (E_RNA) where: Base-Base interactions energy: -57.804 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.021 local terms energy: -54.361782 where: bonds (distance) C4'-P energy: -5.624 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.168 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -129.256472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.256472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.256472 (E_RNA) where: Base-Base interactions energy: -75.571 where: short stacking energy: -37.849 Base-Backbone interact. energy: 0.172 local terms energy: -53.857136 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -84.615193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.615193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.615193 (E_RNA) where: Base-Base interactions energy: -29.491 where: short stacking energy: -29.491 Base-Backbone interact. energy: -0.049 local terms energy: -55.074867 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -80.844672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.844672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.844672 (E_RNA) where: Base-Base interactions energy: -27.165 where: short stacking energy: -25.343 Base-Backbone interact. energy: -0.022 local terms energy: -53.658280 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -81.738344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.738344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.738344 (E_RNA) where: Base-Base interactions energy: -34.409 where: short stacking energy: -34.409 Base-Backbone interact. energy: -0.189 local terms energy: -47.140640 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -217.751507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.751507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.751507 (E_RNA) where: Base-Base interactions energy: -146.132 where: short stacking energy: -72.219 Base-Backbone interact. energy: -0.104 local terms energy: -71.515701 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -219.035688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.035688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.035688 (E_RNA) where: Base-Base interactions energy: -141.357 where: short stacking energy: -62.718 Base-Backbone interact. energy: -0.020 local terms energy: -77.658282 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -220.411648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.411648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.411648 (E_RNA) where: Base-Base interactions energy: -155.446 where: short stacking energy: -72.457 Base-Backbone interact. energy: -0.610 local terms energy: -64.356059 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -21.571 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -203.525073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.525073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.525073 (E_RNA) where: Base-Base interactions energy: -131.098 where: short stacking energy: -64.999 Base-Backbone interact. energy: -0.340 local terms energy: -72.087683 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -15.305 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -150.778127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.778127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.778127 (E_RNA) where: Base-Base interactions energy: -87.522 where: short stacking energy: -49.074 Base-Backbone interact. energy: -0.147 local terms energy: -63.109537 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -131.481983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.481983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.481983 (E_RNA) where: Base-Base interactions energy: -67.096 where: short stacking energy: -42.662 Base-Backbone interact. energy: 0.105 local terms energy: -64.491362 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -94.138115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.138115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.138115 (E_RNA) where: Base-Base interactions energy: -39.277 where: short stacking energy: -39.277 Base-Backbone interact. energy: -0.002 local terms energy: -54.859627 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -6.559 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: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -97.302860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.302860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.302860 (E_RNA) where: Base-Base interactions energy: -40.316 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.058 local terms energy: -56.928494 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -92.083867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.083867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.083867 (E_RNA) where: Base-Base interactions energy: -35.627 where: short stacking energy: -25.356 Base-Backbone interact. energy: -0.201 local terms energy: -56.255190 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -82.839117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.839117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.839117 (E_RNA) where: Base-Base interactions energy: -35.491 where: short stacking energy: -12.187 Base-Backbone interact. energy: -0.148 local terms energy: -47.200463 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: 3.599 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -226.480637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.480637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.480637 (E_RNA) where: Base-Base interactions energy: -146.063 where: short stacking energy: -65.716 Base-Backbone interact. energy: -0.707 local terms energy: -79.709871 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -222.875312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.875312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.875312 (E_RNA) where: Base-Base interactions energy: -144.610 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.043 local terms energy: -78.221922 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -23.345 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -204.431968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.431968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.431968 (E_RNA) where: Base-Base interactions energy: -139.382 where: short stacking energy: -58.414 Base-Backbone interact. energy: -0.785 local terms energy: -64.264818 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -12.833 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -202.441170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.441170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.441170 (E_RNA) where: Base-Base interactions energy: -145.851 where: short stacking energy: -65.834 Base-Backbone interact. energy: -0.117 local terms energy: -56.473012 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -158.256794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.256794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.256794 (E_RNA) where: Base-Base interactions energy: -87.077 where: short stacking energy: -61.773 Base-Backbone interact. energy: 0.446 local terms energy: -71.625987 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -152.405538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.405538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.405538 (E_RNA) where: Base-Base interactions energy: -89.256 where: short stacking energy: -40.658 Base-Backbone interact. energy: -0.055 local terms energy: -63.093965 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -8.825 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -89.775374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.775374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.775374 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.145 local terms energy: -52.082657 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.646 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: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -89.643212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.643212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.643212 (E_RNA) where: Base-Base interactions energy: -33.980 where: short stacking energy: -33.980 Base-Backbone interact. energy: -0.143 local terms energy: -55.519803 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -9.013 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -85.646743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.646743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.646743 (E_RNA) where: Base-Base interactions energy: -41.197 where: short stacking energy: -27.848 Base-Backbone interact. energy: 0.797 local terms energy: -45.246544 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -81.003922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.003922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.003922 (E_RNA) where: Base-Base interactions energy: -31.997 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.095 local terms energy: -48.911546 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: 2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -218.457838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.457838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.457838 (E_RNA) where: Base-Base interactions energy: -141.338 where: short stacking energy: -67.156 Base-Backbone interact. energy: -0.007 local terms energy: -77.112816 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -213.268443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.268443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.268443 (E_RNA) where: Base-Base interactions energy: -140.842 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.689 local terms energy: -71.736738 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -14.865 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -206.179407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.179407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.179407 (E_RNA) where: Base-Base interactions energy: -132.139 where: short stacking energy: -60.732 Base-Backbone interact. energy: 0.009 local terms energy: -74.049827 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -198.676992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.676992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.676992 (E_RNA) where: Base-Base interactions energy: -137.705 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.211 local terms energy: -60.760504 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -3.854 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -147.084533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.084533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.084533 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -46.667 Base-Backbone interact. energy: -1.156 local terms energy: -62.791923 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -149.415636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.415636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.415636 (E_RNA) where: Base-Base interactions energy: -90.958 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.069 local terms energy: -58.389439 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -8.409 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -98.610521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.610521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.610521 (E_RNA) where: Base-Base interactions energy: -44.529 where: short stacking energy: -33.785 Base-Backbone interact. energy: -0.123 local terms energy: -53.957941 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -98.695739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.695739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.695739 (E_RNA) where: Base-Base interactions energy: -38.426 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.105 local terms energy: -60.164735 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -9.584 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: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -95.237824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.237824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.237824 (E_RNA) where: Base-Base interactions energy: -30.525 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.020 local terms energy: -64.692797 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -9.099 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -87.328972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.328972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.328972 (E_RNA) where: Base-Base interactions energy: -30.190 where: short stacking energy: -26.338 Base-Backbone interact. energy: -0.005 local terms energy: -57.133301 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -225.062927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.062927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.062927 (E_RNA) where: Base-Base interactions energy: -152.396 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.464 local terms energy: -72.203228 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -18.782 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -219.406011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.406011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.406011 (E_RNA) where: Base-Base interactions energy: -140.998 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.422 local terms energy: -77.986596 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -205.619430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.619430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.619430 (E_RNA) where: Base-Base interactions energy: -134.702 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.078 local terms energy: -70.839725 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -204.356945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.356945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.356945 (E_RNA) where: Base-Base interactions energy: -134.743 where: short stacking energy: -59.886 Base-Backbone interact. energy: -0.032 local terms energy: -69.581874 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -15.960 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -154.448408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.448408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.448408 (E_RNA) where: Base-Base interactions energy: -85.771 where: short stacking energy: -57.324 Base-Backbone interact. energy: -0.735 local terms energy: -67.942871 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -9.839 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -153.845426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.845426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.845426 (E_RNA) where: Base-Base interactions energy: -89.213 where: short stacking energy: -44.708 Base-Backbone interact. energy: -0.030 local terms energy: -64.602430 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -95.179969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.179969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.179969 (E_RNA) where: Base-Base interactions energy: -50.949 where: short stacking energy: -27.368 Base-Backbone interact. energy: 1.176 local terms energy: -45.406466 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -8.117 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -5.742 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -105.256361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.256361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.256361 (E_RNA) where: Base-Base interactions energy: -48.191 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.617 local terms energy: -56.448309 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -89.197684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.197684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.197684 (E_RNA) where: Base-Base interactions energy: -32.444 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.257 local terms energy: -56.496990 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -3.971 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -78.553174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.553174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.553174 (E_RNA) where: Base-Base interactions energy: -32.228 where: short stacking energy: -22.323 Base-Backbone interact. energy: -0.379 local terms energy: -45.946174 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -8.460 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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -218.569565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.569565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.569565 (E_RNA) where: Base-Base interactions energy: -142.176 where: short stacking energy: -72.896 Base-Backbone interact. energy: 0.671 local terms energy: -77.064846 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -213.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.925677 (E_RNA) where: Base-Base interactions energy: -136.804 where: short stacking energy: -65.118 Base-Backbone interact. energy: -0.016 local terms energy: -77.105471 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -219.650238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.650238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.650238 (E_RNA) where: Base-Base interactions energy: -147.573 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.506 local terms energy: -71.571022 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -18.477 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -203.788873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.788873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.788873 (E_RNA) where: Base-Base interactions energy: -130.424 where: short stacking energy: -65.792 Base-Backbone interact. energy: -0.039 local terms energy: -73.326032 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -147.368678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.368678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.368678 (E_RNA) where: Base-Base interactions energy: -96.314 where: short stacking energy: -51.244 Base-Backbone interact. energy: -0.102 local terms energy: -50.952154 where: bonds (distance) C4'-P energy: -8.928 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -153.252855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.252855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.252855 (E_RNA) where: Base-Base interactions energy: -88.074 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.107 local terms energy: -65.072551 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -91.402400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.402400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.402400 (E_RNA) where: Base-Base interactions energy: -38.401 where: short stacking energy: -35.018 Base-Backbone interact. energy: 3.093 local terms energy: -56.094469 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -8.425 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -79.420186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.420186 (E_RNA) where: Base-Base interactions energy: -27.803 where: short stacking energy: -25.329 Base-Backbone interact. energy: -1.487 local terms energy: -50.129604 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -81.645951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.645951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.645951 (E_RNA) where: Base-Base interactions energy: -35.608 where: short stacking energy: -35.416 Base-Backbone interact. energy: -0.066 local terms energy: -45.971808 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -9.996 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -82.905666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.905666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.905666 (E_RNA) where: Base-Base interactions energy: -38.675 where: short stacking energy: -32.594 Base-Backbone interact. energy: -0.136 local terms energy: -44.094975 where: bonds (distance) C4'-P energy: -5.902 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -228.392754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.392754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.392754 (E_RNA) where: Base-Base interactions energy: -149.560 where: short stacking energy: -69.073 Base-Backbone interact. energy: -0.004 local terms energy: -78.828781 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -9.358 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -219.283631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.283631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.283631 (E_RNA) where: Base-Base interactions energy: -146.347 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.610 local terms energy: -72.325993 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -215.646996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.646996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.646996 (E_RNA) where: Base-Base interactions energy: -143.969 where: short stacking energy: -66.427 Base-Backbone interact. energy: -0.104 local terms energy: -71.573847 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -214.238440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.238440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.238440 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -62.644 Base-Backbone interact. energy: -1.000 local terms energy: -74.395550 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -18.339 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -178.941774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.941774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.941774 (E_RNA) where: Base-Base interactions energy: -104.356 where: short stacking energy: -64.841 Base-Backbone interact. energy: -0.000 local terms energy: -74.585701 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -18.774 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: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -141.868378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.868378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.868378 (E_RNA) where: Base-Base interactions energy: -81.448 where: short stacking energy: -46.235 Base-Backbone interact. energy: -0.243 local terms energy: -60.177298 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -89.059922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.059922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.059922 (E_RNA) where: Base-Base interactions energy: -29.693 where: short stacking energy: -29.693 Base-Backbone interact. energy: -0.232 local terms energy: -59.135747 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -7.819 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -81.708953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.708953 (E_RNA) where: Base-Base interactions energy: -33.845 where: short stacking energy: -30.270 Base-Backbone interact. energy: -0.203 local terms energy: -47.661225 where: bonds (distance) C4'-P energy: -7.441 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -78.002873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.002873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.002873 (E_RNA) where: Base-Base interactions energy: -33.767 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.331 local terms energy: -43.904915 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -4.796 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: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -71.958818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.958818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.958818 (E_RNA) where: Base-Base interactions energy: -29.330 where: short stacking energy: -15.561 Base-Backbone interact. energy: 1.708 local terms energy: -44.337207 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: 3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -228.768684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.768684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.768684 (E_RNA) where: Base-Base interactions energy: -155.082 where: short stacking energy: -67.158 Base-Backbone interact. energy: -0.348 local terms energy: -73.338984 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -212.672834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.672834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.672834 (E_RNA) where: Base-Base interactions energy: -143.197 where: short stacking energy: -62.661 Base-Backbone interact. energy: -0.085 local terms energy: -69.390812 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -217.124089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.124089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.124089 (E_RNA) where: Base-Base interactions energy: -142.913 where: short stacking energy: -64.639 Base-Backbone interact. energy: -0.888 local terms energy: -73.322750 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -17.903 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: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -213.162454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.162454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.162454 (E_RNA) where: Base-Base interactions energy: -140.822 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.002 local terms energy: -72.338036 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -137.278855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.278855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.278855 (E_RNA) where: Base-Base interactions energy: -80.676 where: short stacking energy: -44.574 Base-Backbone interact. energy: -0.152 local terms energy: -56.451423 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.178 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -140.165290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.165290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.165290 (E_RNA) where: Base-Base interactions energy: -86.620 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.754 local terms energy: -52.790954 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -5.460 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -104.814731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.814731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.814731 (E_RNA) where: Base-Base interactions energy: -53.791 where: short stacking energy: -39.104 Base-Backbone interact. energy: -0.137 local terms energy: -50.885947 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -2.633 tors. eta vs tors. theta energy: -8.891 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -94.192793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.192793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.192793 (E_RNA) where: Base-Base interactions energy: -35.764 where: short stacking energy: -30.089 Base-Backbone interact. energy: -0.266 local terms energy: -58.162507 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -9.589 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -85.235294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.235294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.235294 (E_RNA) where: Base-Base interactions energy: -28.572 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.008 local terms energy: -56.655741 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -99.814804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.814804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.814804 (E_RNA) where: Base-Base interactions energy: -40.188 where: short stacking energy: -35.790 Base-Backbone interact. energy: -0.518 local terms energy: -59.108651 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -219.118519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.118519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.118519 (E_RNA) where: Base-Base interactions energy: -143.014 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.504 local terms energy: -75.600750 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -19.323 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -207.326097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.326097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.326097 (E_RNA) where: Base-Base interactions energy: -129.917 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.095 local terms energy: -77.313523 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -212.228008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.228008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.228008 (E_RNA) where: Base-Base interactions energy: -146.886 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.622 local terms energy: -64.720303 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -202.160506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.160506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.160506 (E_RNA) where: Base-Base interactions energy: -138.283 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.588 local terms energy: -63.290165 where: bonds (distance) C4'-P energy: -7.661 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -17.799 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: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -152.525700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.525700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.525700 (E_RNA) where: Base-Base interactions energy: -96.495 where: short stacking energy: -55.266 Base-Backbone interact. energy: -0.647 local terms energy: -55.383690 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -10.714 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -159.947303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.947303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.947303 (E_RNA) where: Base-Base interactions energy: -98.343 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.035 local terms energy: -61.570097 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -94.538430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.538430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.538430 (E_RNA) where: Base-Base interactions energy: -36.990 where: short stacking energy: -36.990 Base-Backbone interact. energy: -0.296 local terms energy: -57.252844 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -89.821314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.821314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.821314 (E_RNA) where: Base-Base interactions energy: -31.866 where: short stacking energy: -27.592 Base-Backbone interact. energy: -1.738 local terms energy: -56.217308 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -83.742356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.742356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.742356 (E_RNA) where: Base-Base interactions energy: -27.570 where: short stacking energy: -27.570 Base-Backbone interact. energy: -0.162 local terms energy: -56.011164 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -86.092878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.092878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.092878 (E_RNA) where: Base-Base interactions energy: -34.677 where: short stacking energy: -32.548 Base-Backbone interact. energy: -0.099 local terms energy: -51.317661 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -222.402726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.402726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.402726 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -65.797 Base-Backbone interact. energy: 0.171 local terms energy: -76.647961 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -216.419925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.419925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.419925 (E_RNA) where: Base-Base interactions energy: -150.498 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.086 local terms energy: -65.835048 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -13.798 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -205.239622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.239622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.239622 (E_RNA) where: Base-Base interactions energy: -137.309 where: short stacking energy: -62.998 Base-Backbone interact. energy: -0.026 local terms energy: -67.904792 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -18.520 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -217.143907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.143907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.143907 (E_RNA) where: Base-Base interactions energy: -150.387 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.066 local terms energy: -66.690860 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -14.047 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -146.270253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.270253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.270253 (E_RNA) where: Base-Base interactions energy: -77.618 where: short stacking energy: -49.475 Base-Backbone interact. energy: 1.036 local terms energy: -69.687632 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -9.382 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -151.662245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.662245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.662245 (E_RNA) where: Base-Base interactions energy: -94.019 where: short stacking energy: -54.297 Base-Backbone interact. energy: -0.003 local terms energy: -57.640928 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -13.684 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: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -119.406900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.406900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.406900 (E_RNA) where: Base-Base interactions energy: -57.016 where: short stacking energy: -33.373 Base-Backbone interact. energy: -0.243 local terms energy: -62.147730 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -83.108023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.108023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.108023 (E_RNA) where: Base-Base interactions energy: -37.500 where: short stacking energy: -36.417 Base-Backbone interact. energy: 1.316 local terms energy: -46.924267 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -7.700 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: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -92.638681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.638681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.638681 (E_RNA) where: Base-Base interactions energy: -34.642 where: short stacking energy: -34.642 Base-Backbone interact. energy: 1.910 local terms energy: -59.906609 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -83.973268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.973268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.973268 (E_RNA) where: Base-Base interactions energy: -27.253 where: short stacking energy: -21.811 Base-Backbone interact. energy: 0.272 local terms energy: -56.991941 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -13.828 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -217.667542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.667542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.667542 (E_RNA) where: Base-Base interactions energy: -146.290 where: short stacking energy: -55.906 Base-Backbone interact. energy: -0.338 local terms energy: -71.039693 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -220.329816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.329816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.329816 (E_RNA) where: Base-Base interactions energy: -145.546 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.004 local terms energy: -74.779956 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -215.460369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.460369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.460369 (E_RNA) where: Base-Base interactions energy: -143.746 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.171 local terms energy: -71.542515 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -213.485612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.485612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.485612 (E_RNA) where: Base-Base interactions energy: -144.356 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.098 local terms energy: -69.031836 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -9.537 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -137.134619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.134619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.134619 (E_RNA) where: Base-Base interactions energy: -83.309 where: short stacking energy: -47.137 Base-Backbone interact. energy: -0.104 local terms energy: -53.721010 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -145.501257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.501257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.501257 (E_RNA) where: Base-Base interactions energy: -80.967 where: short stacking energy: -48.172 Base-Backbone interact. energy: -0.014 local terms energy: -64.520136 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -8.838 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: 418 Temperature: 1.200000 Total energy: -91.066344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.066344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.066344 (E_RNA) where: Base-Base interactions energy: -38.439 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.979 local terms energy: -51.648258 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -7.646 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -106.063717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.063717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.063717 (E_RNA) where: Base-Base interactions energy: -49.311 where: short stacking energy: -33.819 Base-Backbone interact. energy: -0.202 local terms energy: -56.551662 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -8.320 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: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -83.957976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.957976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.957976 (E_RNA) where: Base-Base interactions energy: -34.366 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.056 local terms energy: -49.535985 where: bonds (distance) C4'-P energy: -9.951 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -11.513 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -84.857395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.857395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.857395 (E_RNA) where: Base-Base interactions energy: -42.578 where: short stacking energy: -32.961 Base-Backbone interact. energy: -0.091 local terms energy: -42.188542 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -222.280272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.280272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.280272 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.286 local terms energy: -77.052959 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -218.159694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.159694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.159694 (E_RNA) where: Base-Base interactions energy: -142.034 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.046 local terms energy: -76.080000 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -209.395434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.395434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.395434 (E_RNA) where: Base-Base interactions energy: -138.204 where: short stacking energy: -62.807 Base-Backbone interact. energy: -0.577 local terms energy: -70.614359 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -211.660207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.660207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.660207 (E_RNA) where: Base-Base interactions energy: -137.065 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.394 local terms energy: -74.201940 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -106.146154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.146154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.146154 (E_RNA) where: Base-Base interactions energy: -43.856 where: short stacking energy: -43.856 Base-Backbone interact. energy: 1.047 local terms energy: -63.337852 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -155.045458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.045458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.045458 (E_RNA) where: Base-Base interactions energy: -91.141 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.193 local terms energy: -63.711195 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -96.897714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.897714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.897714 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -44.600 Base-Backbone interact. energy: -0.106 local terms energy: -51.667926 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -94.011039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.011039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.011039 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -28.511 Base-Backbone interact. energy: -0.104 local terms energy: -51.995685 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: 0.964 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: 419 Temperature: 1.300000 Total energy: -92.411824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.411824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.411824 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.019 local terms energy: -46.519016 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -5.396 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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -79.811988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.811988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.811988 (E_RNA) where: Base-Base interactions energy: -21.588 where: short stacking energy: -21.247 Base-Backbone interact. energy: -0.037 local terms energy: -58.187465 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -228.796118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.796118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.796118 (E_RNA) where: Base-Base interactions energy: -147.042 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.951 local terms energy: -80.803602 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -209.930009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.930009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.930009 (E_RNA) where: Base-Base interactions energy: -141.041 where: short stacking energy: -54.124 Base-Backbone interact. energy: -0.096 local terms energy: -68.793016 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -213.437147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.437147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.437147 (E_RNA) where: Base-Base interactions energy: -138.727 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.721 local terms energy: -73.989368 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -202.387892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.387892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.387892 (E_RNA) where: Base-Base interactions energy: -136.534 where: short stacking energy: -69.912 Base-Backbone interact. energy: -0.164 local terms energy: -65.690364 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -22.042 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -156.697524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.697524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.697524 (E_RNA) where: Base-Base interactions energy: -94.331 where: short stacking energy: -59.922 Base-Backbone interact. energy: -0.001 local terms energy: -62.365504 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -14.725 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -105.172419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.172419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.172419 (E_RNA) where: Base-Base interactions energy: -48.155 where: short stacking energy: -38.204 Base-Backbone interact. energy: -0.041 local terms energy: -56.975745 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -7.032 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -96.187833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.187833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.187833 (E_RNA) where: Base-Base interactions energy: -49.496 where: short stacking energy: -33.521 Base-Backbone interact. energy: -0.510 local terms energy: -46.181550 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -5.528 flat angles P-C4'-P energy: -1.802 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -89.255448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.255448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.255448 (E_RNA) where: Base-Base interactions energy: -38.921 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.142 local terms energy: -50.192098 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -1.806 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: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -90.264758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.264758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.264758 (E_RNA) where: Base-Base interactions energy: -44.158 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.833 local terms energy: -45.273773 where: bonds (distance) C4'-P energy: -8.461 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -5.936 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -79.748435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.748435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.748435 (E_RNA) where: Base-Base interactions energy: -31.243 where: short stacking energy: -24.955 Base-Backbone interact. energy: -0.201 local terms energy: -48.304440 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -222.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000678 (E_RNA) where: Base-Base interactions energy: -146.736 where: short stacking energy: -66.959 Base-Backbone interact. energy: -0.009 local terms energy: -75.254953 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -16.886 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -219.262390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.262390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.262390 (E_RNA) where: Base-Base interactions energy: -145.621 where: short stacking energy: -65.562 Base-Backbone interact. energy: -0.023 local terms energy: -73.617737 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -16.410 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -213.236033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.236033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.236033 (E_RNA) where: Base-Base interactions energy: -139.941 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.532 local terms energy: -72.763321 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -208.512411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.512411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.512411 (E_RNA) where: Base-Base interactions energy: -139.773 where: short stacking energy: -63.649 Base-Backbone interact. energy: -0.106 local terms energy: -68.633429 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -5.356 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -154.114293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.114293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.114293 (E_RNA) where: Base-Base interactions energy: -94.419 where: short stacking energy: -43.477 Base-Backbone interact. energy: -0.584 local terms energy: -59.111591 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -89.075897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.075897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.075897 (E_RNA) where: Base-Base interactions energy: -35.703 where: short stacking energy: -33.806 Base-Backbone interact. energy: -0.113 local terms energy: -53.259311 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: -10.046 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: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -135.040041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.040041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.040041 (E_RNA) where: Base-Base interactions energy: -83.575 where: short stacking energy: -37.794 Base-Backbone interact. energy: -0.197 local terms energy: -51.267905 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -6.806 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -101.859983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.859983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.859983 (E_RNA) where: Base-Base interactions energy: -54.694 where: short stacking energy: -20.881 Base-Backbone interact. energy: -0.160 local terms energy: -47.005711 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -77.957412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.957412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.957412 (E_RNA) where: Base-Base interactions energy: -24.855 where: short stacking energy: -21.923 Base-Backbone interact. energy: -0.220 local terms energy: -52.882157 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -89.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.190211 (E_RNA) where: Base-Base interactions energy: -53.935 where: short stacking energy: -25.435 Base-Backbone interact. energy: -0.353 local terms energy: -34.901904 where: bonds (distance) C4'-P energy: -4.783 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -3.079 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: 422 Temperature: 0.900000 Total energy: -213.640943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.640943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.640943 (E_RNA) where: Base-Base interactions energy: -140.261 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.150 local terms energy: -73.229963 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -216.543661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.543661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.543661 (E_RNA) where: Base-Base interactions energy: -141.378 where: short stacking energy: -71.498 Base-Backbone interact. energy: -0.001 local terms energy: -75.164306 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -208.855254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.855254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.855254 (E_RNA) where: Base-Base interactions energy: -141.815 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.010 local terms energy: -67.031001 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -213.224843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.224843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.224843 (E_RNA) where: Base-Base interactions energy: -145.840 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.710 local terms energy: -66.674248 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -5.868 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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -161.579616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.579616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.579616 (E_RNA) where: Base-Base interactions energy: -105.294 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.086 local terms energy: -56.199932 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -103.049226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.049226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.049226 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -41.017 Base-Backbone interact. energy: -0.164 local terms energy: -60.545972 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -114.884095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.884095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.884095 (E_RNA) where: Base-Base interactions energy: -61.178 where: short stacking energy: -47.277 Base-Backbone interact. energy: -0.135 local terms energy: -53.571106 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -145.154914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.154914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.154914 (E_RNA) where: Base-Base interactions energy: -88.057 where: short stacking energy: -39.862 Base-Backbone interact. energy: -0.196 local terms energy: -56.902557 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -88.567503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.567503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.567503 (E_RNA) where: Base-Base interactions energy: -39.738 where: short stacking energy: -26.746 Base-Backbone interact. energy: 0.235 local terms energy: -49.064699 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -85.010499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.010499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.010499 (E_RNA) where: Base-Base interactions energy: -39.609 where: short stacking energy: -38.732 Base-Backbone interact. energy: -0.142 local terms energy: -45.259650 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -10.833 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -7.789 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -220.597360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.597360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.597360 (E_RNA) where: Base-Base interactions energy: -144.206 where: short stacking energy: -67.800 Base-Backbone interact. energy: -0.002 local terms energy: -76.388884 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.853 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: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -220.511434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.511434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.511434 (E_RNA) where: Base-Base interactions energy: -154.704 where: short stacking energy: -68.174 Base-Backbone interact. energy: 1.236 local terms energy: -67.043380 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -208.089210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.089210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.089210 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.249 local terms energy: -72.046108 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -15.315 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -206.291614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.291614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.291614 (E_RNA) where: Base-Base interactions energy: -129.044 where: short stacking energy: -68.826 Base-Backbone interact. energy: -0.665 local terms energy: -76.581891 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -154.930043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.930043 (E_RNA) where: Base-Base interactions energy: -90.966 where: short stacking energy: -49.416 Base-Backbone interact. energy: -0.019 local terms energy: -63.945534 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -104.949522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.949522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.949522 (E_RNA) where: Base-Base interactions energy: -50.118 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.199 local terms energy: -54.633227 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -113.089230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.089230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.089230 (E_RNA) where: Base-Base interactions energy: -54.037 where: short stacking energy: -43.708 Base-Backbone interact. energy: -0.195 local terms energy: -58.857310 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -127.760412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.760412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.760412 (E_RNA) where: Base-Base interactions energy: -72.911 where: short stacking energy: -39.857 Base-Backbone interact. energy: -1.137 local terms energy: -53.713128 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -83.167719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.167719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.167719 (E_RNA) where: Base-Base interactions energy: -38.123 where: short stacking energy: -22.485 Base-Backbone interact. energy: -0.207 local terms energy: -44.838303 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -0.027 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -86.519565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.519565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.519565 (E_RNA) where: Base-Base interactions energy: -38.990 where: short stacking energy: -28.124 Base-Backbone interact. energy: -0.807 local terms energy: -46.722775 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -7.700 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -10.465 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -221.004954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.004954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.004954 (E_RNA) where: Base-Base interactions energy: -147.407 where: short stacking energy: -66.351 Base-Backbone interact. energy: -0.104 local terms energy: -73.493757 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -214.399157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.399157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.399157 (E_RNA) where: Base-Base interactions energy: -139.380 where: short stacking energy: -56.685 Base-Backbone interact. energy: -0.634 local terms energy: -74.385110 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -217.657898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.657898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.657898 (E_RNA) where: Base-Base interactions energy: -143.038 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.014 local terms energy: -74.605886 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -20.422 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -210.678155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.678155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.678155 (E_RNA) where: Base-Base interactions energy: -142.132 where: short stacking energy: -70.507 Base-Backbone interact. energy: -0.247 local terms energy: -68.298666 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -20.282 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -166.723900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.723900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.723900 (E_RNA) where: Base-Base interactions energy: -100.926 where: short stacking energy: -57.072 Base-Backbone interact. energy: -0.025 local terms energy: -65.773237 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -113.506928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.506928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.506928 (E_RNA) where: Base-Base interactions energy: -67.003 where: short stacking energy: -40.638 Base-Backbone interact. energy: -0.702 local terms energy: -45.801659 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -9.899 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -137.228230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.228230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.228230 (E_RNA) where: Base-Base interactions energy: -82.448 where: short stacking energy: -44.575 Base-Backbone interact. energy: -0.015 local terms energy: -54.765844 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -6.852 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -92.400544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.400544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.400544 (E_RNA) where: Base-Base interactions energy: -39.755 where: short stacking energy: -39.087 Base-Backbone interact. energy: -0.371 local terms energy: -52.274618 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -84.288803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.288803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.288803 (E_RNA) where: Base-Base interactions energy: -41.178 where: short stacking energy: -39.720 Base-Backbone interact. energy: 0.328 local terms energy: -43.439261 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -7.704 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: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -74.045041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.045041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.045041 (E_RNA) where: Base-Base interactions energy: -34.050 where: short stacking energy: -24.742 Base-Backbone interact. energy: -1.492 local terms energy: -38.503602 where: bonds (distance) C4'-P energy: -6.931 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -8.181 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -221.827577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.827577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.827577 (E_RNA) where: Base-Base interactions energy: -149.578 where: short stacking energy: -74.700 Base-Backbone interact. energy: 0.415 local terms energy: -72.665412 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -224.334099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.334099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.334099 (E_RNA) where: Base-Base interactions energy: -150.324 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.278 local terms energy: -73.732538 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -212.381337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.381337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.381337 (E_RNA) where: Base-Base interactions energy: -141.115 where: short stacking energy: -59.363 Base-Backbone interact. energy: -0.189 local terms energy: -71.076708 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -210.004779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.004779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.004779 (E_RNA) where: Base-Base interactions energy: -141.901 where: short stacking energy: -65.590 Base-Backbone interact. energy: -0.650 local terms energy: -67.454051 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -148.470957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.470957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.470957 (E_RNA) where: Base-Base interactions energy: -90.525 where: short stacking energy: -39.892 Base-Backbone interact. energy: -0.414 local terms energy: -57.531608 where: bonds (distance) C4'-P energy: -7.388 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -13.355 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: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -145.379921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.379921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.379921 (E_RNA) where: Base-Base interactions energy: -91.274 where: short stacking energy: -41.556 Base-Backbone interact. energy: -0.398 local terms energy: -53.707584 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -5.157 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: 425 Temperature: 1.200000 Total energy: -97.996722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.996722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.996722 (E_RNA) where: Base-Base interactions energy: -49.529 where: short stacking energy: -30.841 Base-Backbone interact. energy: -0.040 local terms energy: -48.427329 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -9.701 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -86.559317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.559317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.559317 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -35.674 Base-Backbone interact. energy: -0.090 local terms energy: -50.601568 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -7.434 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -86.716570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.716570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.716570 (E_RNA) where: Base-Base interactions energy: -34.869 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.029 local terms energy: -51.818255 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -74.326532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.326532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.326532 (E_RNA) where: Base-Base interactions energy: -23.390 where: short stacking energy: -21.658 Base-Backbone interact. energy: -0.041 local terms energy: -50.895042 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: 1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -223.650338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.650338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.650338 (E_RNA) where: Base-Base interactions energy: -145.393 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.002 local terms energy: -78.255784 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -217.527260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.527260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.527260 (E_RNA) where: Base-Base interactions energy: -141.019 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.008 local terms energy: -76.500510 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -19.168 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: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -209.848365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.848365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.848365 (E_RNA) where: Base-Base interactions energy: -138.128 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.481 local terms energy: -71.238713 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -203.216386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.216386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.216386 (E_RNA) where: Base-Base interactions energy: -134.126 where: short stacking energy: -66.124 Base-Backbone interact. energy: -0.009 local terms energy: -69.081347 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -162.399748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.399748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.399748 (E_RNA) where: Base-Base interactions energy: -96.286 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.178 local terms energy: -65.935469 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -146.478753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.478753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.478753 (E_RNA) where: Base-Base interactions energy: -86.756 where: short stacking energy: -37.166 Base-Backbone interact. energy: -0.295 local terms energy: -59.427622 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -8.542 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: 426 Temperature: 1.200000 Total energy: -105.471709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.471709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.471709 (E_RNA) where: Base-Base interactions energy: -52.532 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.091 local terms energy: -52.848523 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -84.099237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.099237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.099237 (E_RNA) where: Base-Base interactions energy: -35.618 where: short stacking energy: -32.373 Base-Backbone interact. energy: -0.135 local terms energy: -48.346698 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -5.166 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -112.212754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.212754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.212754 (E_RNA) where: Base-Base interactions energy: -48.323 where: short stacking energy: -35.904 Base-Backbone interact. energy: 1.602 local terms energy: -65.492493 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.179 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -76.686739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.686739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.686739 (E_RNA) where: Base-Base interactions energy: -27.369 where: short stacking energy: -27.369 Base-Backbone interact. energy: -0.052 local terms energy: -49.265737 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -220.354910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.354910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.354910 (E_RNA) where: Base-Base interactions energy: -141.309 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.563 local terms energy: -78.482625 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -221.215781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.215781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.215781 (E_RNA) where: Base-Base interactions energy: -156.420 where: short stacking energy: -74.029 Base-Backbone interact. energy: -0.375 local terms energy: -64.421001 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -216.578294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.578294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.578294 (E_RNA) where: Base-Base interactions energy: -141.316 where: short stacking energy: -63.823 Base-Backbone interact. energy: 0.003 local terms energy: -75.265291 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -205.160668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.160668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.160668 (E_RNA) where: Base-Base interactions energy: -139.457 where: short stacking energy: -63.840 Base-Backbone interact. energy: 1.543 local terms energy: -67.247059 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -171.262488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.262488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.262488 (E_RNA) where: Base-Base interactions energy: -108.343 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.006 local terms energy: -62.913354 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -144.152260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.152260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.152260 (E_RNA) where: Base-Base interactions energy: -79.585 where: short stacking energy: -45.890 Base-Backbone interact. energy: -0.641 local terms energy: -63.926292 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -10.948 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -99.729336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.729336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.729336 (E_RNA) where: Base-Base interactions energy: -48.291 where: short stacking energy: -32.312 Base-Backbone interact. energy: -0.864 local terms energy: -50.574465 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -4.743 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -140.661303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.661303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.661303 (E_RNA) where: Base-Base interactions energy: -85.957 where: short stacking energy: -51.230 Base-Backbone interact. energy: -0.105 local terms energy: -54.599241 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -0.607 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -88.033323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.033323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.033323 (E_RNA) where: Base-Base interactions energy: -36.112 where: short stacking energy: -28.425 Base-Backbone interact. energy: -0.776 local terms energy: -51.145983 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -7.451 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -77.507699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.507699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.507699 (E_RNA) where: Base-Base interactions energy: -31.759 where: short stacking energy: -23.799 Base-Backbone interact. energy: -0.321 local terms energy: -45.427004 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -10.781 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: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -218.180415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.180415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.180415 (E_RNA) where: Base-Base interactions energy: -145.249 where: short stacking energy: -65.106 Base-Backbone interact. energy: -0.842 local terms energy: -72.089167 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -221.100515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.100515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.100515 (E_RNA) where: Base-Base interactions energy: -155.672 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.707 local terms energy: -64.721913 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -11.797 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: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -216.026339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.026339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.026339 (E_RNA) where: Base-Base interactions energy: -142.454 where: short stacking energy: -58.641 Base-Backbone interact. energy: -0.103 local terms energy: -73.469655 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -175.533815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.533815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.533815 (E_RNA) where: Base-Base interactions energy: -110.430 where: short stacking energy: -52.582 Base-Backbone interact. energy: 0.060 local terms energy: -65.164005 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -160.361353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.361353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.361353 (E_RNA) where: Base-Base interactions energy: -93.379 where: short stacking energy: -47.688 Base-Backbone interact. energy: -0.957 local terms energy: -66.024803 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -164.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.075675 (E_RNA) where: Base-Base interactions energy: -100.076 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.017 local terms energy: -63.983310 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -140.428141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.428141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.428141 (E_RNA) where: Base-Base interactions energy: -85.962 where: short stacking energy: -36.769 Base-Backbone interact. energy: -0.185 local terms energy: -54.280793 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -6.994 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -89.133506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.133506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.133506 (E_RNA) where: Base-Base interactions energy: -35.977 where: short stacking energy: -35.794 Base-Backbone interact. energy: 0.889 local terms energy: -54.045369 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -93.221487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.221487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.221487 (E_RNA) where: Base-Base interactions energy: -39.417 where: short stacking energy: -36.003 Base-Backbone interact. energy: -0.010 local terms energy: -53.794056 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -8.056 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -74.098092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.098092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.098092 (E_RNA) where: Base-Base interactions energy: -29.966 where: short stacking energy: -20.259 Base-Backbone interact. energy: 0.473 local terms energy: -44.604911 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: 3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -221.549245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.549245 (E_RNA) where: Base-Base interactions energy: -139.421 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.590 local terms energy: -81.538027 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.329 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -209.889559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.889559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.889559 (E_RNA) where: Base-Base interactions energy: -139.496 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.128 local terms energy: -70.265767 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -17.174 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -218.256581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.256581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.256581 (E_RNA) where: Base-Base interactions energy: -141.555 where: short stacking energy: -68.758 Base-Backbone interact. energy: -0.217 local terms energy: -76.485140 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -162.649589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.649589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.649589 (E_RNA) where: Base-Base interactions energy: -107.581 where: short stacking energy: -50.267 Base-Backbone interact. energy: -1.473 local terms energy: -53.595913 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -182.989577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.989577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.989577 (E_RNA) where: Base-Base interactions energy: -118.079 where: short stacking energy: -56.399 Base-Backbone interact. energy: 0.858 local terms energy: -65.768199 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -153.645615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.645615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.645615 (E_RNA) where: Base-Base interactions energy: -97.904 where: short stacking energy: -54.929 Base-Backbone interact. energy: -0.008 local terms energy: -55.733910 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -136.779105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.779105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.779105 (E_RNA) where: Base-Base interactions energy: -71.346 where: short stacking energy: -37.074 Base-Backbone interact. energy: -1.229 local terms energy: -64.204179 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -95.978584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.978584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.978584 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.114 local terms energy: -59.633246 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -81.668927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.668927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.668927 (E_RNA) where: Base-Base interactions energy: -32.211 where: short stacking energy: -28.983 Base-Backbone interact. energy: 1.278 local terms energy: -50.736470 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -7.014 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -78.622179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.622179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.622179 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -30.155 Base-Backbone interact. energy: -0.332 local terms energy: -48.135331 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -7.257 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -216.987693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.987693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.987693 (E_RNA) where: Base-Base interactions energy: -144.023 where: short stacking energy: -65.490 Base-Backbone interact. energy: 0.036 local terms energy: -73.000512 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -16.769 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -214.792550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.792550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.792550 (E_RNA) where: Base-Base interactions energy: -138.086 where: short stacking energy: -69.067 Base-Backbone interact. energy: -0.004 local terms energy: -76.702631 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -9.644 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: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -215.312228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.312228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.312228 (E_RNA) where: Base-Base interactions energy: -137.752 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.565 local terms energy: -76.995526 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -9.226 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -166.317875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.317875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.317875 (E_RNA) where: Base-Base interactions energy: -106.986 where: short stacking energy: -47.593 Base-Backbone interact. energy: -0.289 local terms energy: -59.042489 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -9.711 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -209.079738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.079738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.079738 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -63.053 Base-Backbone interact. energy: -0.075 local terms energy: -70.816772 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -7.536 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: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -150.992519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.992519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.992519 (E_RNA) where: Base-Base interactions energy: -102.204 where: short stacking energy: -41.208 Base-Backbone interact. energy: -1.111 local terms energy: -47.677144 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -9.008 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -138.102663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.102663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.102663 (E_RNA) where: Base-Base interactions energy: -87.648 where: short stacking energy: -52.403 Base-Backbone interact. energy: 0.102 local terms energy: -50.556746 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -89.633197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.633197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.633197 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -32.225 Base-Backbone interact. energy: -0.002 local terms energy: -57.618518 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -94.197075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.197075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.197075 (E_RNA) where: Base-Base interactions energy: -38.536 where: short stacking energy: -38.536 Base-Backbone interact. energy: -0.101 local terms energy: -55.560529 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -81.668590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.668590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.668590 (E_RNA) where: Base-Base interactions energy: -34.603 where: short stacking energy: -24.653 Base-Backbone interact. energy: 0.081 local terms energy: -47.146967 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -9.643 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -216.179548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.179548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.179548 (E_RNA) where: Base-Base interactions energy: -141.288 where: short stacking energy: -68.766 Base-Backbone interact. energy: 1.144 local terms energy: -76.035536 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -11.776 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -213.760365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.760365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.760365 (E_RNA) where: Base-Base interactions energy: -142.860 where: short stacking energy: -63.694 Base-Backbone interact. energy: -1.035 local terms energy: -69.865546 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -5.815 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -218.842523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.842523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.842523 (E_RNA) where: Base-Base interactions energy: -139.910 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.523 local terms energy: -78.409444 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -206.202095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.202095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.202095 (E_RNA) where: Base-Base interactions energy: -136.200 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.157 local terms energy: -69.845059 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -165.710245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.710245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.710245 (E_RNA) where: Base-Base interactions energy: -105.225 where: short stacking energy: -43.159 Base-Backbone interact. energy: 0.730 local terms energy: -61.215861 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -1.983 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -135.495204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.495204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.495204 (E_RNA) where: Base-Base interactions energy: -75.126 where: short stacking energy: -43.535 Base-Backbone interact. energy: 1.513 local terms energy: -61.882011 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -10.983 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -139.008950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.008950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.008950 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -46.096 Base-Backbone interact. energy: -0.954 local terms energy: -58.723259 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -6.605 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -95.394849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.394849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.394849 (E_RNA) where: Base-Base interactions energy: -51.281 where: short stacking energy: -30.445 Base-Backbone interact. energy: -0.070 local terms energy: -44.044605 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -5.361 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: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -81.432531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.432531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.432531 (E_RNA) where: Base-Base interactions energy: -28.630 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.094 local terms energy: -52.708832 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -1.799 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -93.670977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.670977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.670977 (E_RNA) where: Base-Base interactions energy: -53.200 where: short stacking energy: -33.397 Base-Backbone interact. energy: -0.355 local terms energy: -40.116137 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -4.824 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -225.231928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.231928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.231928 (E_RNA) where: Base-Base interactions energy: -151.685 where: short stacking energy: -75.221 Base-Backbone interact. energy: 0.245 local terms energy: -73.791297 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -219.514857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.514857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.514857 (E_RNA) where: Base-Base interactions energy: -145.932 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.586 local terms energy: -72.996383 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -204.721834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.721834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.721834 (E_RNA) where: Base-Base interactions energy: -135.634 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.000 local terms energy: -69.087023 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -14.896 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: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -195.539573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.539573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.539573 (E_RNA) where: Base-Base interactions energy: -120.408 where: short stacking energy: -59.261 Base-Backbone interact. energy: -0.184 local terms energy: -74.947638 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -16.803 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -158.560628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.560628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.560628 (E_RNA) where: Base-Base interactions energy: -94.823 where: short stacking energy: -49.533 Base-Backbone interact. energy: 0.912 local terms energy: -64.649655 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -144.098269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.098269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.098269 (E_RNA) where: Base-Base interactions energy: -77.570 where: short stacking energy: -48.771 Base-Backbone interact. energy: -0.026 local terms energy: -66.502009 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -107.990487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.990487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.990487 (E_RNA) where: Base-Base interactions energy: -51.206 where: short stacking energy: -33.008 Base-Backbone interact. energy: -0.060 local terms energy: -56.724111 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -128.238007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.238007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.238007 (E_RNA) where: Base-Base interactions energy: -67.353 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.163 local terms energy: -60.722154 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.152 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: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -95.547565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.547565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.547565 (E_RNA) where: Base-Base interactions energy: -51.122 where: short stacking energy: -23.338 Base-Backbone interact. energy: -1.034 local terms energy: -43.392046 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -6.118 flat angles P-C4'-P energy: -10.113 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: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -81.370320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.370320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.370320 (E_RNA) where: Base-Base interactions energy: -35.836 where: short stacking energy: -20.888 Base-Backbone interact. energy: -0.296 local terms energy: -45.238231 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -219.841716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.841716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.841716 (E_RNA) where: Base-Base interactions energy: -149.072 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.409 local terms energy: -70.360942 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -215.484216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.484216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.484216 (E_RNA) where: Base-Base interactions energy: -139.919 where: short stacking energy: -68.253 Base-Backbone interact. energy: -0.296 local terms energy: -75.269278 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -21.278 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -216.970422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.970422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.970422 (E_RNA) where: Base-Base interactions energy: -143.171 where: short stacking energy: -59.995 Base-Backbone interact. energy: -0.068 local terms energy: -73.731595 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -203.181803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.181803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.181803 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -62.588 Base-Backbone interact. energy: -0.005 local terms energy: -65.319053 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -158.239303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.239303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.239303 (E_RNA) where: Base-Base interactions energy: -86.471 where: short stacking energy: -53.866 Base-Backbone interact. energy: -0.088 local terms energy: -71.680530 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -14.523 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -99.961384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.961384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.961384 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.014 local terms energy: -56.908715 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -100.195175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.195175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.195175 (E_RNA) where: Base-Base interactions energy: -44.899 where: short stacking energy: -37.217 Base-Backbone interact. energy: -0.083 local terms energy: -55.213002 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -108.911368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.911368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.911368 (E_RNA) where: Base-Base interactions energy: -69.077 where: short stacking energy: -30.108 Base-Backbone interact. energy: -0.196 local terms energy: -39.638589 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -4.286 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -122.005005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.005005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.005005 (E_RNA) where: Base-Base interactions energy: -75.408 where: short stacking energy: -29.877 Base-Backbone interact. energy: 0.996 local terms energy: -47.593328 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -2.663 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -81.360459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.360459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.360459 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -30.503 Base-Backbone interact. energy: -0.219 local terms energy: -39.328436 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -2.725 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -220.822912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.822912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.822912 (E_RNA) where: Base-Base interactions energy: -145.785 where: short stacking energy: -68.076 Base-Backbone interact. energy: -0.564 local terms energy: -74.473312 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -22.039 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -220.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.114637 (E_RNA) where: Base-Base interactions energy: -149.698 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.013 local terms energy: -70.403395 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -213.977166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.977166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.977166 (E_RNA) where: Base-Base interactions energy: -143.352 where: short stacking energy: -64.344 Base-Backbone interact. energy: 0.033 local terms energy: -70.657604 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -19.075 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -205.430309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.430309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.430309 (E_RNA) where: Base-Base interactions energy: -135.011 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.099 local terms energy: -70.320715 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -11.392 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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -144.426369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.426369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.426369 (E_RNA) where: Base-Base interactions energy: -82.272 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.290 local terms energy: -61.864034 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -10.250 flat angles P-C4'-P energy: -13.045 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -99.395935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.395935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.395935 (E_RNA) where: Base-Base interactions energy: -53.045 where: short stacking energy: -32.247 Base-Backbone interact. energy: -0.100 local terms energy: -46.250330 where: bonds (distance) C4'-P energy: -10.180 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -3.082 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: 434 Temperature: 1.200000 Total energy: -102.525919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.525919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.525919 (E_RNA) where: Base-Base interactions energy: -53.440 where: short stacking energy: -28.877 Base-Backbone interact. energy: -0.158 local terms energy: -48.928197 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -1.113 tors. eta vs tors. theta energy: -5.452 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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -94.270465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.270465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.270465 (E_RNA) where: Base-Base interactions energy: -43.594 where: short stacking energy: -43.594 Base-Backbone interact. energy: -0.322 local terms energy: -50.354983 where: bonds (distance) C4'-P energy: -6.902 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -82.348061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.348061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.348061 (E_RNA) where: Base-Base interactions energy: -39.009 where: short stacking energy: -30.949 Base-Backbone interact. energy: -1.291 local terms energy: -42.048299 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: 3.332 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -78.268999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.268999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.268999 (E_RNA) where: Base-Base interactions energy: -26.597 where: short stacking energy: -16.642 Base-Backbone interact. energy: -0.152 local terms energy: -51.520303 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -5.533 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -219.339574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.339574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.339574 (E_RNA) where: Base-Base interactions energy: -152.228 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.040 local terms energy: -67.070822 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -16.685 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -215.213955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.213955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.213955 (E_RNA) where: Base-Base interactions energy: -142.456 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.001 local terms energy: -72.757100 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -217.346368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.346368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.346368 (E_RNA) where: Base-Base interactions energy: -144.154 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.665 local terms energy: -72.526902 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -200.726442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.726442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.726442 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -60.863 Base-Backbone interact. energy: -0.006 local terms energy: -70.479289 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -15.629 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -146.881633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.881633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.881633 (E_RNA) where: Base-Base interactions energy: -90.662 where: short stacking energy: -45.320 Base-Backbone interact. energy: 1.104 local terms energy: -57.323550 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -98.901989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.901989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.901989 (E_RNA) where: Base-Base interactions energy: -47.876 where: short stacking energy: -24.042 Base-Backbone interact. energy: -0.196 local terms energy: -50.829483 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -97.511461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.511461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.511461 (E_RNA) where: Base-Base interactions energy: -42.581 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.092 local terms energy: -54.838807 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -99.739767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.739767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.739767 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -40.832 Base-Backbone interact. energy: -0.219 local terms energy: -54.482074 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -95.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.074611 (E_RNA) where: Base-Base interactions energy: -41.666 where: short stacking energy: -33.959 Base-Backbone interact. energy: -0.060 local terms energy: -53.349001 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -85.377371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.377371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.377371 (E_RNA) where: Base-Base interactions energy: -39.792 where: short stacking energy: -39.792 Base-Backbone interact. energy: -0.212 local terms energy: -45.373715 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -4.184 tors. eta vs tors. theta energy: -9.107 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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -222.611598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.611598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611598 (E_RNA) where: Base-Base interactions energy: -147.316 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.464 local terms energy: -74.831844 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -15.219 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -216.001414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.001414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.001414 (E_RNA) where: Base-Base interactions energy: -146.331 where: short stacking energy: -66.430 Base-Backbone interact. energy: 0.329 local terms energy: -69.999275 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -215.957244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.957244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.957244 (E_RNA) where: Base-Base interactions energy: -141.340 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.769 local terms energy: -73.847760 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -19.901 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -207.848186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.848186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.848186 (E_RNA) where: Base-Base interactions energy: -136.220 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.530 local terms energy: -71.098791 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -15.690 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -161.378396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.378396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.378396 (E_RNA) where: Base-Base interactions energy: -98.386 where: short stacking energy: -52.150 Base-Backbone interact. energy: 0.229 local terms energy: -63.221490 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -7.858 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -103.357348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.357348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.357348 (E_RNA) where: Base-Base interactions energy: -52.916 where: short stacking energy: -52.916 Base-Backbone interact. energy: -0.209 local terms energy: -50.233201 where: bonds (distance) C4'-P energy: -7.272 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -122.654148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.654148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.654148 (E_RNA) where: Base-Base interactions energy: -70.539 where: short stacking energy: -44.673 Base-Backbone interact. energy: 0.407 local terms energy: -52.522059 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -94.070236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.070236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.070236 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -33.211 Base-Backbone interact. energy: 0.828 local terms energy: -50.663738 where: bonds (distance) C4'-P energy: -6.298 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -11.189 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -85.661881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.661881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.661881 (E_RNA) where: Base-Base interactions energy: -37.484 where: short stacking energy: -26.491 Base-Backbone interact. energy: -0.785 local terms energy: -47.393422 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -81.910476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.910476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.910476 (E_RNA) where: Base-Base interactions energy: -36.960 where: short stacking energy: -26.247 Base-Backbone interact. energy: 0.445 local terms energy: -45.395291 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -222.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.191774 (E_RNA) where: Base-Base interactions energy: -157.327 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.155 local terms energy: -64.709504 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -8.745 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -224.996023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.996023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.996023 (E_RNA) where: Base-Base interactions energy: -143.797 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.745 local terms energy: -80.454597 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -213.773180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.773180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.773180 (E_RNA) where: Base-Base interactions energy: -145.333 where: short stacking energy: -67.469 Base-Backbone interact. energy: -0.002 local terms energy: -68.438726 where: bonds (distance) C4'-P energy: -8.744 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -206.329826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.329826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.329826 (E_RNA) where: Base-Base interactions energy: -136.495 where: short stacking energy: -55.474 Base-Backbone interact. energy: 0.516 local terms energy: -70.350850 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -158.475831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.475831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.475831 (E_RNA) where: Base-Base interactions energy: -94.963 where: short stacking energy: -50.991 Base-Backbone interact. energy: 0.931 local terms energy: -64.443455 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -90.433554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.433554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.433554 (E_RNA) where: Base-Base interactions energy: -47.515 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.262 local terms energy: -42.656529 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -91.067001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.067001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.067001 (E_RNA) where: Base-Base interactions energy: -34.547 where: short stacking energy: -34.423 Base-Backbone interact. energy: -0.189 local terms energy: -56.331735 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -7.680 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: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -99.303074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.303074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.303074 (E_RNA) where: Base-Base interactions energy: -40.455 where: short stacking energy: -40.330 Base-Backbone interact. energy: -0.343 local terms energy: -58.505375 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -10.145 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -80.973041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.973041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.973041 (E_RNA) where: Base-Base interactions energy: -24.299 where: short stacking energy: -22.582 Base-Backbone interact. energy: -0.282 local terms energy: -56.391973 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -9.584 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -84.162135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.162135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.162135 (E_RNA) where: Base-Base interactions energy: -33.651 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.065 local terms energy: -50.446644 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -6.473 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: 438 Temperature: 0.900000 Total energy: -220.527143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.527143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.527143 (E_RNA) where: Base-Base interactions energy: -144.801 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.025 local terms energy: -75.701082 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -18.199 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -210.583663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.583663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.583663 (E_RNA) where: Base-Base interactions energy: -141.478 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.589 local terms energy: -68.515949 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -215.741224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.741224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.741224 (E_RNA) where: Base-Base interactions energy: -144.226 where: short stacking energy: -71.434 Base-Backbone interact. energy: -0.079 local terms energy: -71.437017 where: bonds (distance) C4'-P energy: -7.711 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -199.240261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.240261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.240261 (E_RNA) where: Base-Base interactions energy: -133.068 where: short stacking energy: -58.234 Base-Backbone interact. energy: -0.032 local terms energy: -66.139634 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -159.273604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.273604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.273604 (E_RNA) where: Base-Base interactions energy: -99.702 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.100 local terms energy: -59.471492 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -13.749 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -103.072753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.072753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.072753 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -46.799 Base-Backbone interact. energy: -0.013 local terms energy: -56.261187 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -93.417234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.417234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.417234 (E_RNA) where: Base-Base interactions energy: -43.669 where: short stacking energy: -20.548 Base-Backbone interact. energy: 2.583 local terms energy: -52.331334 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -92.182982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.182982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.182982 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -39.475 Base-Backbone interact. energy: -0.153 local terms energy: -50.563205 where: bonds (distance) C4'-P energy: -9.268 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -7.705 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -98.260384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.260384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.260384 (E_RNA) where: Base-Base interactions energy: -35.236 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.077 local terms energy: -62.947955 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -81.107837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.107837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.107837 (E_RNA) where: Base-Base interactions energy: -25.851 where: short stacking energy: -22.456 Base-Backbone interact. energy: -0.036 local terms energy: -55.220862 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -10.194 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -222.958252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.958252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.958252 (E_RNA) where: Base-Base interactions energy: -146.181 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.002 local terms energy: -76.775141 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -19.204 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: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -217.345423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.345423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.345423 (E_RNA) where: Base-Base interactions energy: -141.928 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.098 local terms energy: -75.319123 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -8.772 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -210.739778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.739778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.739778 (E_RNA) where: Base-Base interactions energy: -141.050 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.541 local terms energy: -69.148691 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -171.078713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.078713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.078713 (E_RNA) where: Base-Base interactions energy: -105.953 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.830 local terms energy: -64.296012 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -197.609445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.609445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.609445 (E_RNA) where: Base-Base interactions energy: -126.687 where: short stacking energy: -53.813 Base-Backbone interact. energy: -1.288 local terms energy: -69.634851 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -11.035 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -122.530240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.530240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.530240 (E_RNA) where: Base-Base interactions energy: -61.735 where: short stacking energy: -30.310 Base-Backbone interact. energy: -0.318 local terms energy: -60.477012 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -133.469391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.469391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.469391 (E_RNA) where: Base-Base interactions energy: -80.444 where: short stacking energy: -38.340 Base-Backbone interact. energy: -0.372 local terms energy: -52.654120 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -7.906 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -86.275737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.275737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.275737 (E_RNA) where: Base-Base interactions energy: -31.236 where: short stacking energy: -25.881 Base-Backbone interact. energy: -0.130 local terms energy: -54.909673 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -8.613 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -87.458747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.458747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.458747 (E_RNA) where: Base-Base interactions energy: -35.234 where: short stacking energy: -26.038 Base-Backbone interact. energy: -0.322 local terms energy: -51.902991 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -9.503 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -88.825679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.825679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.825679 (E_RNA) where: Base-Base interactions energy: -25.952 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.082 local terms energy: -62.791587 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -206.395521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.395521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.395521 (E_RNA) where: Base-Base interactions energy: -137.688 where: short stacking energy: -63.258 Base-Backbone interact. energy: -0.004 local terms energy: -68.703723 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -16.331 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -223.077045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077045 (E_RNA) where: Base-Base interactions energy: -143.691 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.005 local terms energy: -79.380698 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -17.159 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -204.704515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.704515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.704515 (E_RNA) where: Base-Base interactions energy: -138.587 where: short stacking energy: -63.946 Base-Backbone interact. energy: -0.145 local terms energy: -65.973227 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -177.161338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.161338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.161338 (E_RNA) where: Base-Base interactions energy: -122.296 where: short stacking energy: -50.293 Base-Backbone interact. energy: 0.888 local terms energy: -55.753395 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -5.344 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -202.468814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.468814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.468814 (E_RNA) where: Base-Base interactions energy: -141.192 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.092 local terms energy: -61.184745 where: bonds (distance) C4'-P energy: -9.052 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -126.188780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.188780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.188780 (E_RNA) where: Base-Base interactions energy: -70.600 where: short stacking energy: -38.988 Base-Backbone interact. energy: -0.319 local terms energy: -55.269738 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -135.096491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.096491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.096491 (E_RNA) where: Base-Base interactions energy: -81.865 where: short stacking energy: -39.475 Base-Backbone interact. energy: 0.925 local terms energy: -54.156792 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.075 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -100.020538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.020538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.020538 (E_RNA) where: Base-Base interactions energy: -52.511 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.060 local terms energy: -47.449063 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -87.812816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.812816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.812816 (E_RNA) where: Base-Base interactions energy: -43.438 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.164 local terms energy: -44.210433 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: 3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -82.382480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.382480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.382480 (E_RNA) where: Base-Base interactions energy: -30.485 where: short stacking energy: -29.277 Base-Backbone interact. energy: -0.021 local terms energy: -51.876978 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -13.441 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -216.549732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.549732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.549732 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -62.084 Base-Backbone interact. energy: -0.044 local terms energy: -76.032871 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -216.979577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.979577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.979577 (E_RNA) where: Base-Base interactions energy: -147.693 where: short stacking energy: -69.592 Base-Backbone interact. energy: 0.912 local terms energy: -70.199162 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -211.194883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.194883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.194883 (E_RNA) where: Base-Base interactions energy: -143.013 where: short stacking energy: -59.242 Base-Backbone interact. energy: -0.201 local terms energy: -67.980728 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -14.895 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -203.761374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.761374 (E_RNA) where: Base-Base interactions energy: -137.096 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.166 local terms energy: -66.499839 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -14.664 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: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -142.706500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.706500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.706500 (E_RNA) where: Base-Base interactions energy: -90.868 where: short stacking energy: -33.851 Base-Backbone interact. energy: -0.351 local terms energy: -51.487817 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -135.756712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.756712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.756712 (E_RNA) where: Base-Base interactions energy: -78.722 where: short stacking energy: -35.209 Base-Backbone interact. energy: -0.237 local terms energy: -56.797699 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -7.824 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -93.208557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.208557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.208557 (E_RNA) where: Base-Base interactions energy: -30.689 where: short stacking energy: -30.689 Base-Backbone interact. energy: -0.007 local terms energy: -62.512478 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -85.738875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.738875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.738875 (E_RNA) where: Base-Base interactions energy: -35.841 where: short stacking energy: -20.964 Base-Backbone interact. energy: -0.017 local terms energy: -49.881211 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -9.450 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -9.013 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: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -88.354257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.354257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.354257 (E_RNA) where: Base-Base interactions energy: -29.163 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.540 local terms energy: -58.651230 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -7.245 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -81.210078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.210078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.210078 (E_RNA) where: Base-Base interactions energy: -31.600 where: short stacking energy: -26.413 Base-Backbone interact. energy: -0.224 local terms energy: -49.385340 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -5.827 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -217.641848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.641848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.641848 (E_RNA) where: Base-Base interactions energy: -141.664 where: short stacking energy: -65.065 Base-Backbone interact. energy: -0.010 local terms energy: -75.968286 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -208.846708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.846708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.846708 (E_RNA) where: Base-Base interactions energy: -138.485 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.062 local terms energy: -70.299722 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -211.503551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.503551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.503551 (E_RNA) where: Base-Base interactions energy: -143.784 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.162 local terms energy: -67.557423 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -200.963897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.963897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.963897 (E_RNA) where: Base-Base interactions energy: -135.905 where: short stacking energy: -58.070 Base-Backbone interact. energy: -0.071 local terms energy: -64.987994 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -145.447992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.447992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.447992 (E_RNA) where: Base-Base interactions energy: -84.004 where: short stacking energy: -42.999 Base-Backbone interact. energy: -0.268 local terms energy: -61.176015 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -149.343301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.343301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.343301 (E_RNA) where: Base-Base interactions energy: -84.988 where: short stacking energy: -42.575 Base-Backbone interact. energy: 0.686 local terms energy: -65.041282 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -144.367890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.367890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.367890 (E_RNA) where: Base-Base interactions energy: -84.391 where: short stacking energy: -50.011 Base-Backbone interact. energy: -0.160 local terms energy: -59.817117 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -98.844756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.844756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.844756 (E_RNA) where: Base-Base interactions energy: -46.289 where: short stacking energy: -40.655 Base-Backbone interact. energy: -0.104 local terms energy: -52.452212 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -81.628714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.628714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.628714 (E_RNA) where: Base-Base interactions energy: -30.224 where: short stacking energy: -30.224 Base-Backbone interact. energy: 0.258 local terms energy: -51.663137 where: bonds (distance) C4'-P energy: -7.909 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -78.047902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.047902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.047902 (E_RNA) where: Base-Base interactions energy: -28.527 where: short stacking energy: -21.563 Base-Backbone interact. energy: -0.267 local terms energy: -49.253504 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -218.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.302444 (E_RNA) where: Base-Base interactions energy: -145.877 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.123 local terms energy: -72.302304 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -220.055384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.055384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.055384 (E_RNA) where: Base-Base interactions energy: -141.854 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.010 local terms energy: -78.191944 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -211.065543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.065543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.065543 (E_RNA) where: Base-Base interactions energy: -137.599 where: short stacking energy: -57.672 Base-Backbone interact. energy: -0.227 local terms energy: -73.239611 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -17.895 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -186.519554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.519554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.519554 (E_RNA) where: Base-Base interactions energy: -119.582 where: short stacking energy: -49.778 Base-Backbone interact. energy: -1.216 local terms energy: -65.721606 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -9.842 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -145.194216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.194216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.194216 (E_RNA) where: Base-Base interactions energy: -89.106 where: short stacking energy: -33.111 Base-Backbone interact. energy: -0.448 local terms energy: -55.639882 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -7.667 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -148.404916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.404916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.404916 (E_RNA) where: Base-Base interactions energy: -87.235 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.175 local terms energy: -60.995157 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -10.164 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: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -135.999378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.999378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.999378 (E_RNA) where: Base-Base interactions energy: -77.700 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.802 local terms energy: -57.497388 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -6.743 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -90.122322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.122322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.122322 (E_RNA) where: Base-Base interactions energy: -33.701 where: short stacking energy: -33.701 Base-Backbone interact. energy: -0.088 local terms energy: -56.333446 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -4.456 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -83.973566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.973566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.973566 (E_RNA) where: Base-Base interactions energy: -33.434 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.177 local terms energy: -50.362201 where: bonds (distance) C4'-P energy: -9.131 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -81.172794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.172794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.172794 (E_RNA) where: Base-Base interactions energy: -36.086 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.091 local terms energy: -44.996146 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -4.392 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -227.253659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.253659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.253659 (E_RNA) where: Base-Base interactions energy: -153.216 where: short stacking energy: -70.583 Base-Backbone interact. energy: 0.278 local terms energy: -74.315993 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -214.556073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.556073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.556073 (E_RNA) where: Base-Base interactions energy: -143.662 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.009 local terms energy: -70.884242 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -213.886188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.886188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.886188 (E_RNA) where: Base-Base interactions energy: -148.973 where: short stacking energy: -69.419 Base-Backbone interact. energy: -0.129 local terms energy: -64.784130 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -185.477534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.477534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.477534 (E_RNA) where: Base-Base interactions energy: -125.507 where: short stacking energy: -39.446 Base-Backbone interact. energy: -1.767 local terms energy: -58.203192 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -7.847 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -150.283286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.283286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.283286 (E_RNA) where: Base-Base interactions energy: -89.628 where: short stacking energy: -49.942 Base-Backbone interact. energy: -0.125 local terms energy: -60.530069 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -151.396199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.396199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.396199 (E_RNA) where: Base-Base interactions energy: -92.048 where: short stacking energy: -52.420 Base-Backbone interact. energy: -0.030 local terms energy: -59.318243 where: bonds (distance) C4'-P energy: -8.159 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -140.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.393572 (E_RNA) where: Base-Base interactions energy: -90.179 where: short stacking energy: -37.602 Base-Backbone interact. energy: -0.154 local terms energy: -50.061204 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -101.845776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.845776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.845776 (E_RNA) where: Base-Base interactions energy: -59.129 where: short stacking energy: -52.760 Base-Backbone interact. energy: -0.096 local terms energy: -42.620773 where: bonds (distance) C4'-P energy: -6.978 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -88.705394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.705394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.705394 (E_RNA) where: Base-Base interactions energy: -46.116 where: short stacking energy: -36.531 Base-Backbone interact. energy: -0.242 local terms energy: -42.347974 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -0.208 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -82.863229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.863229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.863229 (E_RNA) where: Base-Base interactions energy: -34.291 where: short stacking energy: -27.972 Base-Backbone interact. energy: 0.054 local terms energy: -48.626932 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -0.760 tors. eta vs tors. theta energy: -5.454 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -224.932150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.932150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.932150 (E_RNA) where: Base-Base interactions energy: -149.250 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.008 local terms energy: -75.674074 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -221.424453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.424453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.424453 (E_RNA) where: Base-Base interactions energy: -151.927 where: short stacking energy: -69.373 Base-Backbone interact. energy: -0.499 local terms energy: -68.998776 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -218.253267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.253267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.253267 (E_RNA) where: Base-Base interactions energy: -149.218 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.018 local terms energy: -69.017065 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -204.190791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.190791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.190791 (E_RNA) where: Base-Base interactions energy: -141.394 where: short stacking energy: -60.345 Base-Backbone interact. energy: 0.913 local terms energy: -63.710072 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -145.140090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.140090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.140090 (E_RNA) where: Base-Base interactions energy: -87.115 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.092 local terms energy: -57.932880 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -10.523 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -144.319741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.319741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.319741 (E_RNA) where: Base-Base interactions energy: -87.851 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.033 local terms energy: -56.435213 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -126.932128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.932128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.932128 (E_RNA) where: Base-Base interactions energy: -71.264 where: short stacking energy: -38.633 Base-Backbone interact. energy: -0.078 local terms energy: -55.589987 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -87.368625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.368625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.368625 (E_RNA) where: Base-Base interactions energy: -40.173 where: short stacking energy: -36.645 Base-Backbone interact. energy: -0.070 local terms energy: -47.125570 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -86.836515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.836515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.836515 (E_RNA) where: Base-Base interactions energy: -38.055 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.252 local terms energy: -48.529412 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -6.831 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -8.091 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -84.945578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.945578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.945578 (E_RNA) where: Base-Base interactions energy: -34.508 where: short stacking energy: -33.105 Base-Backbone interact. energy: -0.275 local terms energy: -50.162227 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -222.462868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.462868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.462868 (E_RNA) where: Base-Base interactions energy: -147.350 where: short stacking energy: -64.123 Base-Backbone interact. energy: -0.081 local terms energy: -75.031486 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -220.369005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.369005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.369005 (E_RNA) where: Base-Base interactions energy: -148.758 where: short stacking energy: -63.954 Base-Backbone interact. energy: -0.053 local terms energy: -71.557716 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -205.673312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.673312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.673312 (E_RNA) where: Base-Base interactions energy: -137.547 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.575 local terms energy: -67.550802 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -13.246 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -206.515037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.515037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.515037 (E_RNA) where: Base-Base interactions energy: -146.174 where: short stacking energy: -64.351 Base-Backbone interact. energy: -0.093 local terms energy: -60.248292 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -168.978751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.978751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.978751 (E_RNA) where: Base-Base interactions energy: -97.806 where: short stacking energy: -58.497 Base-Backbone interact. energy: -0.093 local terms energy: -71.080183 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -135.917363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.917363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.917363 (E_RNA) where: Base-Base interactions energy: -76.574 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.576 local terms energy: -58.767495 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -8.086 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: 446 Temperature: 1.200000 Total energy: -128.971603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.971603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.971603 (E_RNA) where: Base-Base interactions energy: -80.879 where: short stacking energy: -42.381 Base-Backbone interact. energy: 0.742 local terms energy: -48.834583 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -1.294 tors. eta vs tors. theta energy: -8.992 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -88.280446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.280446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.280446 (E_RNA) where: Base-Base interactions energy: -28.941 where: short stacking energy: -21.590 Base-Backbone interact. energy: -0.555 local terms energy: -58.784970 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -1.953 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -107.925874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.925874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.925874 (E_RNA) where: Base-Base interactions energy: -57.652 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.116 local terms energy: -50.158341 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -9.405 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -9.649 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -77.495454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.495454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.495454 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -33.223 Base-Backbone interact. energy: -0.093 local terms energy: -44.179566 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -219.038367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.038367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.038367 (E_RNA) where: Base-Base interactions energy: -147.099 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.306 local terms energy: -71.633655 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -15.551 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -218.793920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.793920 (E_RNA) where: Base-Base interactions energy: -150.137 where: short stacking energy: -66.887 Base-Backbone interact. energy: 0.095 local terms energy: -68.751953 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -16.450 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -205.861134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.861134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.861134 (E_RNA) where: Base-Base interactions energy: -138.167 where: short stacking energy: -66.042 Base-Backbone interact. energy: -1.721 local terms energy: -65.973100 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -9.853 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -15.826 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -197.444853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.444853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.444853 (E_RNA) where: Base-Base interactions energy: -137.443 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.088 local terms energy: -59.912876 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -157.458835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.458835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.458835 (E_RNA) where: Base-Base interactions energy: -96.573 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.155 local terms energy: -60.730992 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -11.700 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -149.023246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.023246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.023246 (E_RNA) where: Base-Base interactions energy: -95.242 where: short stacking energy: -32.310 Base-Backbone interact. energy: -0.497 local terms energy: -53.284159 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -2.494 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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -135.407959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.407959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.407959 (E_RNA) where: Base-Base interactions energy: -85.626 where: short stacking energy: -44.416 Base-Backbone interact. energy: -0.438 local terms energy: -49.344395 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -102.438929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.438929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.438929 (E_RNA) where: Base-Base interactions energy: -58.910 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.042 local terms energy: -43.487727 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -98.206908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.206908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.206908 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -35.598 Base-Backbone interact. energy: 0.297 local terms energy: -56.217678 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -10.515 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -7.398 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -86.397138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.397138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.397138 (E_RNA) where: Base-Base interactions energy: -36.836 where: short stacking energy: -24.750 Base-Backbone interact. energy: -0.724 local terms energy: -48.837508 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: 0.213 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: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -216.596681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.596681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.596681 (E_RNA) where: Base-Base interactions energy: -147.841 where: short stacking energy: -67.871 Base-Backbone interact. energy: -0.000 local terms energy: -68.755005 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -7.084 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: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -216.316356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.316356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.316356 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -66.455 Base-Backbone interact. energy: 0.026 local terms energy: -73.423561 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -213.865466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.865466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.865466 (E_RNA) where: Base-Base interactions energy: -142.670 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.345 local terms energy: -70.851000 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -16.735 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -196.391096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.391096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.391096 (E_RNA) where: Base-Base interactions energy: -137.030 where: short stacking energy: -59.492 Base-Backbone interact. energy: -0.104 local terms energy: -59.257506 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -7.713 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -172.106432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.106432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.106432 (E_RNA) where: Base-Base interactions energy: -109.666 where: short stacking energy: -48.348 Base-Backbone interact. energy: -1.126 local terms energy: -61.315134 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -139.908084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.908084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.908084 (E_RNA) where: Base-Base interactions energy: -82.121 where: short stacking energy: -40.976 Base-Backbone interact. energy: -0.840 local terms energy: -56.946945 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -4.589 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -109.522606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.522606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.522606 (E_RNA) where: Base-Base interactions energy: -58.418 where: short stacking energy: -40.517 Base-Backbone interact. energy: -0.275 local terms energy: -50.829351 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -5.296 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -139.357223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.357223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.357223 (E_RNA) where: Base-Base interactions energy: -78.348 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.007 local terms energy: -61.002799 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -92.335161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.335161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.335161 (E_RNA) where: Base-Base interactions energy: -44.691 where: short stacking energy: -26.224 Base-Backbone interact. energy: -0.681 local terms energy: -46.963902 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -73.333067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.333067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.333067 (E_RNA) where: Base-Base interactions energy: -35.297 where: short stacking energy: -35.297 Base-Backbone interact. energy: -0.145 local terms energy: -37.891377 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -5.713 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -219.278157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.278157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.278157 (E_RNA) where: Base-Base interactions energy: -149.089 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.101 local terms energy: -70.088396 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -216.091857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.091857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.091857 (E_RNA) where: Base-Base interactions energy: -148.186 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.103 local terms energy: -67.802023 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -19.010 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -208.940225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.940225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.940225 (E_RNA) where: Base-Base interactions energy: -141.134 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.442 local terms energy: -67.364652 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -14.739 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -196.592020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.592020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.592020 (E_RNA) where: Base-Base interactions energy: -141.650 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.731 local terms energy: -54.211245 where: bonds (distance) C4'-P energy: -7.188 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -180.678788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.678788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.678788 (E_RNA) where: Base-Base interactions energy: -112.491 where: short stacking energy: -49.830 Base-Backbone interact. energy: -0.484 local terms energy: -67.704251 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.143 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -148.607988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.607988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.607988 (E_RNA) where: Base-Base interactions energy: -86.293 where: short stacking energy: -40.712 Base-Backbone interact. energy: -1.087 local terms energy: -61.228358 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -12.485 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -130.957500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.957500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.957500 (E_RNA) where: Base-Base interactions energy: -74.107 where: short stacking energy: -38.192 Base-Backbone interact. energy: -0.244 local terms energy: -56.605773 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -121.766668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.766668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.766668 (E_RNA) where: Base-Base interactions energy: -68.827 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.279 local terms energy: -52.661199 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -7.539 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -9.720 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -84.487327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.487327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.487327 (E_RNA) where: Base-Base interactions energy: -33.678 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.050 local terms energy: -50.759126 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -81.383259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.383259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.383259 (E_RNA) where: Base-Base interactions energy: -32.200 where: short stacking energy: -28.555 Base-Backbone interact. energy: -0.835 local terms energy: -48.347771 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -11.320 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: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -220.699165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.699165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.699165 (E_RNA) where: Base-Base interactions energy: -151.136 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.221 local terms energy: -69.342537 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -214.906972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.906972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.906972 (E_RNA) where: Base-Base interactions energy: -144.790 where: short stacking energy: -69.720 Base-Backbone interact. energy: 0.528 local terms energy: -70.645209 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -218.371554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.371554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.371554 (E_RNA) where: Base-Base interactions energy: -146.276 where: short stacking energy: -75.364 Base-Backbone interact. energy: -0.690 local terms energy: -71.405187 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -203.983095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.983095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.983095 (E_RNA) where: Base-Base interactions energy: -133.353 where: short stacking energy: -51.321 Base-Backbone interact. energy: -0.145 local terms energy: -70.485768 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -172.929912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.929912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.929912 (E_RNA) where: Base-Base interactions energy: -110.807 where: short stacking energy: -52.340 Base-Backbone interact. energy: 0.989 local terms energy: -63.112008 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -142.945566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.945566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.945566 (E_RNA) where: Base-Base interactions energy: -85.181 where: short stacking energy: -45.527 Base-Backbone interact. energy: -0.255 local terms energy: -57.510209 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -98.101925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.101925 (E_RNA) where: Base-Base interactions energy: -45.700 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.023 local terms energy: -52.378816 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -116.372664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.372664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.372664 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.198 local terms energy: -60.389730 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -86.461714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.461714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.461714 (E_RNA) where: Base-Base interactions energy: -37.973 where: short stacking energy: -35.662 Base-Backbone interact. energy: -0.145 local terms energy: -48.343809 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -10.456 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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -77.204755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.204755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.204755 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -26.548 Base-Backbone interact. energy: 1.178 local terms energy: -42.985388 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -217.860863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.860863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.860863 (E_RNA) where: Base-Base interactions energy: -137.453 where: short stacking energy: -65.528 Base-Backbone interact. energy: -0.107 local terms energy: -80.301451 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -22.670 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -212.053016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.053016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.053016 (E_RNA) where: Base-Base interactions energy: -136.107 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.101 local terms energy: -75.845840 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -205.824350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.824350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.824350 (E_RNA) where: Base-Base interactions energy: -139.868 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.703 local terms energy: -65.253270 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -13.460 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -201.251952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.251952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.251952 (E_RNA) where: Base-Base interactions energy: -130.450 where: short stacking energy: -55.872 Base-Backbone interact. energy: -1.153 local terms energy: -69.648433 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -150.587881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.587881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.587881 (E_RNA) where: Base-Base interactions energy: -93.889 where: short stacking energy: -44.023 Base-Backbone interact. energy: -0.555 local terms energy: -56.144065 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -145.243134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.243134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.243134 (E_RNA) where: Base-Base interactions energy: -92.016 where: short stacking energy: -36.326 Base-Backbone interact. energy: -0.466 local terms energy: -52.761737 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -104.887747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.887747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.887747 (E_RNA) where: Base-Base interactions energy: -50.729 where: short stacking energy: -40.955 Base-Backbone interact. energy: -0.121 local terms energy: -54.037759 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -144.210576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.210576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.210576 (E_RNA) where: Base-Base interactions energy: -86.444 where: short stacking energy: -57.624 Base-Backbone interact. energy: -0.033 local terms energy: -57.734290 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -13.940 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -86.929145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.929145 (E_RNA) where: Base-Base interactions energy: -39.022 where: short stacking energy: -34.989 Base-Backbone interact. energy: -0.363 local terms energy: -47.543780 where: bonds (distance) C4'-P energy: -4.989 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -90.023380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.023380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.023380 (E_RNA) where: Base-Base interactions energy: -47.312 where: short stacking energy: -22.801 Base-Backbone interact. energy: -0.163 local terms energy: -42.548551 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -2.309 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -217.286420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.286420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.286420 (E_RNA) where: Base-Base interactions energy: -147.848 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.000 local terms energy: -69.438429 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -213.461270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.461270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.461270 (E_RNA) where: Base-Base interactions energy: -150.238 where: short stacking energy: -76.581 Base-Backbone interact. energy: 0.194 local terms energy: -63.417401 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -16.058 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: 452 Temperature: 1.000000 Total energy: -211.025454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.025454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.025454 (E_RNA) where: Base-Base interactions energy: -142.005 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.017 local terms energy: -69.004054 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -200.272346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.272346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.272346 (E_RNA) where: Base-Base interactions energy: -136.522 where: short stacking energy: -51.656 Base-Backbone interact. energy: -0.007 local terms energy: -63.743040 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -164.993995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.993995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.993995 (E_RNA) where: Base-Base interactions energy: -96.102 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.098 local terms energy: -68.793553 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -146.835402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.835402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.835402 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -42.869 Base-Backbone interact. energy: -0.565 local terms energy: -61.531768 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -124.955078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.955078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.955078 (E_RNA) where: Base-Base interactions energy: -73.944 where: short stacking energy: -45.061 Base-Backbone interact. energy: -0.276 local terms energy: -50.734992 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -99.296509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.296509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.296509 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -29.037 Base-Backbone interact. energy: -0.336 local terms energy: -58.188399 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -89.783631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.783631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.783631 (E_RNA) where: Base-Base interactions energy: -36.015 where: short stacking energy: -32.160 Base-Backbone interact. energy: -0.200 local terms energy: -53.568487 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -90.265804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.265804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.265804 (E_RNA) where: Base-Base interactions energy: -48.876 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.100 local terms energy: -41.289795 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: 0.478 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: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -218.191817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.191817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.191817 (E_RNA) where: Base-Base interactions energy: -146.181 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.002 local terms energy: -72.008623 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -7.783 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: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -213.494082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.494082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.494082 (E_RNA) where: Base-Base interactions energy: -140.391 where: short stacking energy: -60.419 Base-Backbone interact. energy: -0.006 local terms energy: -73.096706 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -205.312250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.312250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.312250 (E_RNA) where: Base-Base interactions energy: -130.749 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.725 local terms energy: -73.838455 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -177.005587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.005587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.005587 (E_RNA) where: Base-Base interactions energy: -115.066 where: short stacking energy: -55.048 Base-Backbone interact. energy: -1.953 local terms energy: -59.987050 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -13.811 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -211.253958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.253958 (E_RNA) where: Base-Base interactions energy: -138.204 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.003 local terms energy: -73.047091 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -7.670 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -151.930068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.930068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.930068 (E_RNA) where: Base-Base interactions energy: -104.860 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.728 local terms energy: -46.341946 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -137.708150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.708150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.708150 (E_RNA) where: Base-Base interactions energy: -79.882 where: short stacking energy: -38.928 Base-Backbone interact. energy: -0.198 local terms energy: -57.628665 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -10.733 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -100.464191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.464191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.464191 (E_RNA) where: Base-Base interactions energy: -43.741 where: short stacking energy: -32.965 Base-Backbone interact. energy: 0.304 local terms energy: -57.027715 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -81.507592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.507592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.507592 (E_RNA) where: Base-Base interactions energy: -41.639 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.064 local terms energy: -39.804258 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -9.559 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -87.770037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.770037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.770037 (E_RNA) where: Base-Base interactions energy: -36.940 where: short stacking energy: -27.017 Base-Backbone interact. energy: -0.641 local terms energy: -50.188801 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -221.583909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.583909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.583909 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.023 local terms energy: -69.210273 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -221.518495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.518495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.518495 (E_RNA) where: Base-Base interactions energy: -151.867 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.006 local terms energy: -69.645709 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -203.236220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.236220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.236220 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -62.420 Base-Backbone interact. energy: -0.002 local terms energy: -72.035545 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -164.491365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.491365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.491365 (E_RNA) where: Base-Base interactions energy: -92.144 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.055 local terms energy: -72.292587 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -197.365516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.365516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.365516 (E_RNA) where: Base-Base interactions energy: -133.243 where: short stacking energy: -48.451 Base-Backbone interact. energy: -0.406 local terms energy: -63.715938 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -154.426974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.426974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.426974 (E_RNA) where: Base-Base interactions energy: -98.550 where: short stacking energy: -33.309 Base-Backbone interact. energy: -1.553 local terms energy: -54.324227 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.030 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: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -141.223099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.223099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.223099 (E_RNA) where: Base-Base interactions energy: -93.255 where: short stacking energy: -36.574 Base-Backbone interact. energy: 0.689 local terms energy: -48.656941 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -83.733864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.733864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.733864 (E_RNA) where: Base-Base interactions energy: -43.570 where: short stacking energy: -25.509 Base-Backbone interact. energy: -0.244 local terms energy: -39.919747 where: bonds (distance) C4'-P energy: -7.693 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: 1.329 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: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -79.675296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.675296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.675296 (E_RNA) where: Base-Base interactions energy: -30.637 where: short stacking energy: -28.066 Base-Backbone interact. energy: -0.083 local terms energy: -48.954616 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -81.245442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.245442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.245442 (E_RNA) where: Base-Base interactions energy: -28.669 where: short stacking energy: -28.769 Base-Backbone interact. energy: 0.476 local terms energy: -53.051978 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -223.061671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.061671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.061671 (E_RNA) where: Base-Base interactions energy: -148.611 where: short stacking energy: -69.339 Base-Backbone interact. energy: -0.418 local terms energy: -74.033067 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -221.098469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.098469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.098469 (E_RNA) where: Base-Base interactions energy: -150.148 where: short stacking energy: -66.908 Base-Backbone interact. energy: -0.758 local terms energy: -70.192475 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -19.758 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -217.868124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.868124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.868124 (E_RNA) where: Base-Base interactions energy: -146.837 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.001 local terms energy: -71.030598 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -17.547 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: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -205.675636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.675636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.675636 (E_RNA) where: Base-Base interactions energy: -131.283 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.042 local terms energy: -74.351316 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -153.175025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.175025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.175025 (E_RNA) where: Base-Base interactions energy: -92.622 where: short stacking energy: -46.672 Base-Backbone interact. energy: -0.003 local terms energy: -60.550162 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -140.286948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.286948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.286948 (E_RNA) where: Base-Base interactions energy: -84.466 where: short stacking energy: -32.953 Base-Backbone interact. energy: -1.150 local terms energy: -54.671250 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -135.114754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.114754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.114754 (E_RNA) where: Base-Base interactions energy: -86.261 where: short stacking energy: -35.534 Base-Backbone interact. energy: -0.136 local terms energy: -48.717318 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -6.986 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: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -100.960455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.960455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.960455 (E_RNA) where: Base-Base interactions energy: -48.731 where: short stacking energy: -32.476 Base-Backbone interact. energy: -0.127 local terms energy: -52.103028 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -10.725 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -82.967594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.967594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.967594 (E_RNA) where: Base-Base interactions energy: -41.978 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.105 local terms energy: -40.884279 where: bonds (distance) C4'-P energy: -4.651 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -83.854997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.854997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.854997 (E_RNA) where: Base-Base interactions energy: -34.924 where: short stacking energy: -28.363 Base-Backbone interact. energy: -0.036 local terms energy: -48.894720 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -228.650721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.650721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.650721 (E_RNA) where: Base-Base interactions energy: -150.076 where: short stacking energy: -64.204 Base-Backbone interact. energy: -0.760 local terms energy: -77.814521 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -16.341 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -223.959019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.959019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.959019 (E_RNA) where: Base-Base interactions energy: -147.737 where: short stacking energy: -70.465 Base-Backbone interact. energy: -0.020 local terms energy: -76.201825 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -211.933990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.933990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.933990 (E_RNA) where: Base-Base interactions energy: -133.531 where: short stacking energy: -59.277 Base-Backbone interact. energy: 0.378 local terms energy: -78.780641 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -14.641 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -206.571068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.571068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571068 (E_RNA) where: Base-Base interactions energy: -134.530 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.001 local terms energy: -72.040282 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -155.623600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.623600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.623600 (E_RNA) where: Base-Base interactions energy: -88.380 where: short stacking energy: -53.178 Base-Backbone interact. energy: -0.625 local terms energy: -66.619197 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.068 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -151.996441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.996441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.996441 (E_RNA) where: Base-Base interactions energy: -88.188 where: short stacking energy: -45.357 Base-Backbone interact. energy: -0.024 local terms energy: -63.784650 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -129.421485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.421485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.421485 (E_RNA) where: Base-Base interactions energy: -79.370 where: short stacking energy: -39.307 Base-Backbone interact. energy: 0.796 local terms energy: -50.846836 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -9.518 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -97.289015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.289015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.289015 (E_RNA) where: Base-Base interactions energy: -46.522 where: short stacking energy: -34.651 Base-Backbone interact. energy: -0.150 local terms energy: -50.617037 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -7.978 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -95.543840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.543840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.543840 (E_RNA) where: Base-Base interactions energy: -40.525 where: short stacking energy: -23.163 Base-Backbone interact. energy: -0.124 local terms energy: -54.894881 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -4.447 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -79.760490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.760490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.760490 (E_RNA) where: Base-Base interactions energy: -25.673 where: short stacking energy: -22.202 Base-Backbone interact. energy: -0.104 local terms energy: -53.983877 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -221.705176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.705176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.705176 (E_RNA) where: Base-Base interactions energy: -147.590 where: short stacking energy: -70.753 Base-Backbone interact. energy: -0.008 local terms energy: -74.106228 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -219.643951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.643951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.643951 (E_RNA) where: Base-Base interactions energy: -146.131 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.324 local terms energy: -73.189093 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -19.858 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -213.334774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.334774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.334774 (E_RNA) where: Base-Base interactions energy: -148.234 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.000 local terms energy: -65.099960 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -16.932 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -210.469188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.469188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.469188 (E_RNA) where: Base-Base interactions energy: -136.041 where: short stacking energy: -60.592 Base-Backbone interact. energy: -0.001 local terms energy: -74.427028 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -156.742508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.742508 (E_RNA) where: Base-Base interactions energy: -89.892 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.104 local terms energy: -66.746431 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -155.525238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.525238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.525238 (E_RNA) where: Base-Base interactions energy: -93.151 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.011 local terms energy: -62.363259 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -15.284 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: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -136.527836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.527836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.527836 (E_RNA) where: Base-Base interactions energy: -77.131 where: short stacking energy: -49.590 Base-Backbone interact. energy: 1.518 local terms energy: -60.914893 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -111.033749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.033749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.033749 (E_RNA) where: Base-Base interactions energy: -62.796 where: short stacking energy: -35.433 Base-Backbone interact. energy: -0.827 local terms energy: -47.410457 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -84.442375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.442375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.442375 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -25.064 Base-Backbone interact. energy: -0.067 local terms energy: -50.956773 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -74.564542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.564542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.564542 (E_RNA) where: Base-Base interactions energy: -29.997 where: short stacking energy: -23.967 Base-Backbone interact. energy: -0.338 local terms energy: -44.229859 where: bonds (distance) C4'-P energy: -4.602 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -224.596036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.596036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596036 (E_RNA) where: Base-Base interactions energy: -151.809 where: short stacking energy: -68.529 Base-Backbone interact. energy: -0.760 local terms energy: -72.026756 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -17.174 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -212.135706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.135706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.135706 (E_RNA) where: Base-Base interactions energy: -137.100 where: short stacking energy: -55.887 Base-Backbone interact. energy: -0.009 local terms energy: -75.026422 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -213.531173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.531173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.531173 (E_RNA) where: Base-Base interactions energy: -136.523 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.736 local terms energy: -76.272192 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -208.774665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.774665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.774665 (E_RNA) where: Base-Base interactions energy: -139.133 where: short stacking energy: -64.112 Base-Backbone interact. energy: -0.025 local terms energy: -69.617184 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -12.678 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -146.500629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.500629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.500629 (E_RNA) where: Base-Base interactions energy: -88.475 where: short stacking energy: -42.596 Base-Backbone interact. energy: 1.449 local terms energy: -59.475003 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -8.952 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -163.588889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.588889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.588889 (E_RNA) where: Base-Base interactions energy: -95.401 where: short stacking energy: -55.724 Base-Backbone interact. energy: -0.649 local terms energy: -67.538582 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -15.107 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -132.028525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.028525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.028525 (E_RNA) where: Base-Base interactions energy: -78.452 where: short stacking energy: -42.105 Base-Backbone interact. energy: -0.573 local terms energy: -53.002985 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -9.866 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -99.822499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.822499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.822499 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -40.947 Base-Backbone interact. energy: -0.069 local terms energy: -54.511157 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -11.076 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -89.199797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.199797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.199797 (E_RNA) where: Base-Base interactions energy: -49.504 where: short stacking energy: -26.992 Base-Backbone interact. energy: -0.094 local terms energy: -39.602126 where: bonds (distance) C4'-P energy: -9.125 bonds (distance) P-C4' energy: -9.906 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -3.308 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: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -86.794949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.794949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.794949 (E_RNA) where: Base-Base interactions energy: -36.531 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.589 local terms energy: -49.674492 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -226.521861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.521861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.521861 (E_RNA) where: Base-Base interactions energy: -151.144 where: short stacking energy: -67.753 Base-Backbone interact. energy: -0.647 local terms energy: -74.730439 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -16.138 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -213.142016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.142016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.142016 (E_RNA) where: Base-Base interactions energy: -142.130 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.100 local terms energy: -70.911938 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -211.002153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.002153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.002153 (E_RNA) where: Base-Base interactions energy: -145.876 where: short stacking energy: -56.338 Base-Backbone interact. energy: -0.465 local terms energy: -64.660932 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -9.504 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -205.660203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.660203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.660203 (E_RNA) where: Base-Base interactions energy: -140.858 where: short stacking energy: -64.059 Base-Backbone interact. energy: 1.842 local terms energy: -66.643913 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -148.426830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.426830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.426830 (E_RNA) where: Base-Base interactions energy: -94.833 where: short stacking energy: -56.079 Base-Backbone interact. energy: -0.003 local terms energy: -53.590976 where: bonds (distance) C4'-P energy: -7.002 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -150.024343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.024343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.024343 (E_RNA) where: Base-Base interactions energy: -88.176 where: short stacking energy: -55.137 Base-Backbone interact. energy: -0.003 local terms energy: -61.844526 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -13.787 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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -129.574461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.574461 (E_RNA) where: Base-Base interactions energy: -73.435 where: short stacking energy: -34.864 Base-Backbone interact. energy: 0.813 local terms energy: -56.952468 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -119.813130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.813130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.813130 (E_RNA) where: Base-Base interactions energy: -65.630 where: short stacking energy: -37.114 Base-Backbone interact. energy: -0.165 local terms energy: -54.018069 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -6.213 flat angles P-C4'-P energy: -13.775 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -95.153266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.153266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.153266 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -36.335 Base-Backbone interact. energy: -0.117 local terms energy: -58.701253 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -97.024173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.024173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.024173 (E_RNA) where: Base-Base interactions energy: -61.687 where: short stacking energy: -26.109 Base-Backbone interact. energy: -0.312 local terms energy: -35.025472 where: bonds (distance) C4'-P energy: -6.141 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -214.721428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.721428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.721428 (E_RNA) where: Base-Base interactions energy: -143.784 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.820 local terms energy: -70.116836 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -16.016 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -209.974870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.974870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.974870 (E_RNA) where: Base-Base interactions energy: -143.469 where: short stacking energy: -59.189 Base-Backbone interact. energy: -1.488 local terms energy: -65.017866 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -210.791862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.791862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.791862 (E_RNA) where: Base-Base interactions energy: -143.248 where: short stacking energy: -65.183 Base-Backbone interact. energy: -0.794 local terms energy: -66.749302 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -216.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.674815 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -59.234 Base-Backbone interact. energy: -0.112 local terms energy: -69.408290 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -165.142545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.142545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.142545 (E_RNA) where: Base-Base interactions energy: -93.352 where: short stacking energy: -61.274 Base-Backbone interact. energy: 0.622 local terms energy: -72.412875 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -162.135100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.135100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.135100 (E_RNA) where: Base-Base interactions energy: -96.372 where: short stacking energy: -53.480 Base-Backbone interact. energy: -0.007 local terms energy: -65.755873 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -124.864326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.864326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.864326 (E_RNA) where: Base-Base interactions energy: -74.479 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.446 local terms energy: -49.939392 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -141.680885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.680885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.680885 (E_RNA) where: Base-Base interactions energy: -83.252 where: short stacking energy: -46.159 Base-Backbone interact. energy: -0.308 local terms energy: -58.121229 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -11.397 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -79.003585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.003585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.003585 (E_RNA) where: Base-Base interactions energy: -39.577 where: short stacking energy: -26.838 Base-Backbone interact. energy: 0.850 local terms energy: -40.276624 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -9.110 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -1.596 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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -91.209364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.209364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.209364 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -26.286 Base-Backbone interact. energy: 1.196 local terms energy: -52.750789 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -222.616330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.616330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.616330 (E_RNA) where: Base-Base interactions energy: -146.400 where: short stacking energy: -61.291 Base-Backbone interact. energy: -0.088 local terms energy: -76.128562 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -216.903125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.903125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.903125 (E_RNA) where: Base-Base interactions energy: -143.990 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.003 local terms energy: -72.910055 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -207.961369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.961369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.961369 (E_RNA) where: Base-Base interactions energy: -136.201 where: short stacking energy: -63.027 Base-Backbone interact. energy: -1.810 local terms energy: -69.950231 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -15.412 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -212.253106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.253106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.253106 (E_RNA) where: Base-Base interactions energy: -147.895 where: short stacking energy: -61.701 Base-Backbone interact. energy: -1.052 local terms energy: -63.306082 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -11.636 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -146.241806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.241806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.241806 (E_RNA) where: Base-Base interactions energy: -85.587 where: short stacking energy: -53.023 Base-Backbone interact. energy: 4.314 local terms energy: -64.969219 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -10.561 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: 461 Temperature: 1.150000 Total energy: -160.404656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.404656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.404656 (E_RNA) where: Base-Base interactions energy: -94.695 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.034 local terms energy: -65.675789 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -9.803 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -153.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.690366 (E_RNA) where: Base-Base interactions energy: -90.900 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.009 local terms energy: -62.782145 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -124.655712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.655712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.655712 (E_RNA) where: Base-Base interactions energy: -70.639 where: short stacking energy: -39.856 Base-Backbone interact. energy: -0.222 local terms energy: -53.794413 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -6.399 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -88.981965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.981965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.981965 (E_RNA) where: Base-Base interactions energy: -40.248 where: short stacking energy: -37.854 Base-Backbone interact. energy: -0.024 local terms energy: -48.710780 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -99.940962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.940962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.940962 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -38.273 Base-Backbone interact. energy: -0.839 local terms energy: -51.968078 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -228.174813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.174813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.174813 (E_RNA) where: Base-Base interactions energy: -157.230 where: short stacking energy: -69.920 Base-Backbone interact. energy: 0.456 local terms energy: -71.401455 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -17.709 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -211.434289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.434289 (E_RNA) where: Base-Base interactions energy: -139.114 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.163 local terms energy: -72.157283 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -207.135905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.135905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.135905 (E_RNA) where: Base-Base interactions energy: -135.845 where: short stacking energy: -52.496 Base-Backbone interact. energy: -0.199 local terms energy: -71.091757 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -208.702466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.702466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.702466 (E_RNA) where: Base-Base interactions energy: -153.058 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.626 local terms energy: -55.018112 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -1.258 tors. eta vs tors. theta energy: -14.327 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -162.811372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.811372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.811372 (E_RNA) where: Base-Base interactions energy: -92.630 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.077 local terms energy: -70.104196 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -148.882933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.882933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.882933 (E_RNA) where: Base-Base interactions energy: -89.624 where: short stacking energy: -57.409 Base-Backbone interact. energy: -0.166 local terms energy: -59.092248 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -6.729 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -132.483892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.483892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.483892 (E_RNA) where: Base-Base interactions energy: -72.031 where: short stacking energy: -47.058 Base-Backbone interact. energy: -0.060 local terms energy: -60.392750 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -116.291752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.291752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.291752 (E_RNA) where: Base-Base interactions energy: -71.736 where: short stacking energy: -28.715 Base-Backbone interact. energy: -0.484 local terms energy: -44.072660 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: 1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -101.649218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.649218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.649218 (E_RNA) where: Base-Base interactions energy: -48.380 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.129 local terms energy: -53.139765 where: bonds (distance) C4'-P energy: -8.825 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -6.877 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: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -79.840269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.840269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.840269 (E_RNA) where: Base-Base interactions energy: -28.872 where: short stacking energy: -28.626 Base-Backbone interact. energy: -0.249 local terms energy: -50.719811 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -225.551973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.551973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.551973 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.005 local terms energy: -67.192321 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -17.766 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -218.606144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.606144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.606144 (E_RNA) where: Base-Base interactions energy: -145.881 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.562 local terms energy: -72.163553 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -18.179 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -213.355732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.355732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.355732 (E_RNA) where: Base-Base interactions energy: -138.400 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.319 local terms energy: -74.637228 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -211.853146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.853146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.853146 (E_RNA) where: Base-Base interactions energy: -143.322 where: short stacking energy: -61.268 Base-Backbone interact. energy: -0.113 local terms energy: -68.418267 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -163.195086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.195086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.195086 (E_RNA) where: Base-Base interactions energy: -106.628 where: short stacking energy: -38.297 Base-Backbone interact. energy: -1.218 local terms energy: -55.348785 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -5.310 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: 463 Temperature: 1.150000 Total energy: -135.748965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.748965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.748965 (E_RNA) where: Base-Base interactions energy: -73.383 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.030 local terms energy: -62.336508 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -9.574 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -164.991803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.991803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.991803 (E_RNA) where: Base-Base interactions energy: -101.308 where: short stacking energy: -56.159 Base-Backbone interact. energy: -0.027 local terms energy: -63.656921 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -85.105005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.105005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.105005 (E_RNA) where: Base-Base interactions energy: -29.461 where: short stacking energy: -24.942 Base-Backbone interact. energy: -0.097 local terms energy: -55.547169 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -91.923752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.923752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.923752 (E_RNA) where: Base-Base interactions energy: -39.472 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.778 local terms energy: -51.674090 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -7.258 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -78.982874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.982874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.982874 (E_RNA) where: Base-Base interactions energy: -36.738 where: short stacking energy: -28.937 Base-Backbone interact. energy: -1.235 local terms energy: -41.010273 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -2.233 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -229.592467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.592467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.592467 (E_RNA) where: Base-Base interactions energy: -152.636 where: short stacking energy: -70.021 Base-Backbone interact. energy: 0.373 local terms energy: -77.329154 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -19.543 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -215.487155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.487155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.487155 (E_RNA) where: Base-Base interactions energy: -143.770 where: short stacking energy: -58.057 Base-Backbone interact. energy: 0.071 local terms energy: -71.787552 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -213.264271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.264271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.264271 (E_RNA) where: Base-Base interactions energy: -141.280 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.012 local terms energy: -71.972642 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -201.015302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.015302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.015302 (E_RNA) where: Base-Base interactions energy: -131.062 where: short stacking energy: -54.683 Base-Backbone interact. energy: -0.122 local terms energy: -69.831163 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -13.488 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -163.025680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.025680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.025680 (E_RNA) where: Base-Base interactions energy: -95.281 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.332 local terms energy: -67.412406 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -139.248547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.248547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.248547 (E_RNA) where: Base-Base interactions energy: -86.473 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.170 local terms energy: -52.605140 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -141.650267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.650267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.650267 (E_RNA) where: Base-Base interactions energy: -86.954 where: short stacking energy: -43.936 Base-Backbone interact. energy: -0.686 local terms energy: -54.010513 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -5.983 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -84.381113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.381113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.381113 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -32.339 Base-Backbone interact. energy: 1.039 local terms energy: -49.099796 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -2.555 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -83.198515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.198515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.198515 (E_RNA) where: Base-Base interactions energy: -28.417 where: short stacking energy: -26.544 Base-Backbone interact. energy: 1.060 local terms energy: -55.841921 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -88.781411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.781411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.781411 (E_RNA) where: Base-Base interactions energy: -27.934 where: short stacking energy: -27.934 Base-Backbone interact. energy: -0.277 local terms energy: -60.570119 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -7.316 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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -225.769861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.769861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.769861 (E_RNA) where: Base-Base interactions energy: -146.154 where: short stacking energy: -63.363 Base-Backbone interact. energy: -0.622 local terms energy: -78.993987 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -16.562 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -212.331677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.331677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.331677 (E_RNA) where: Base-Base interactions energy: -145.341 where: short stacking energy: -60.478 Base-Backbone interact. energy: 0.731 local terms energy: -67.721094 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -223.393031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.393031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.393031 (E_RNA) where: Base-Base interactions energy: -158.041 where: short stacking energy: -63.175 Base-Backbone interact. energy: -0.580 local terms energy: -64.771671 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -209.928025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.928025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.928025 (E_RNA) where: Base-Base interactions energy: -141.228 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.102 local terms energy: -68.597856 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -160.336290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.336290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.336290 (E_RNA) where: Base-Base interactions energy: -98.956 where: short stacking energy: -57.840 Base-Backbone interact. energy: -0.005 local terms energy: -61.375340 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -167.511658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.511658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.511658 (E_RNA) where: Base-Base interactions energy: -92.717 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.156 local terms energy: -74.638731 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -152.997670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.997670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.997670 (E_RNA) where: Base-Base interactions energy: -87.271 where: short stacking energy: -60.030 Base-Backbone interact. energy: -0.146 local terms energy: -65.580293 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -8.797 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -102.581185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.581185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.581185 (E_RNA) where: Base-Base interactions energy: -46.621 where: short stacking energy: -29.050 Base-Backbone interact. energy: 0.935 local terms energy: -56.894648 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -2.794 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -90.531885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.531885 (E_RNA) where: Base-Base interactions energy: -42.761 where: short stacking energy: -35.373 Base-Backbone interact. energy: 0.444 local terms energy: -48.214693 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -7.176 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -86.532569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.532569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.532569 (E_RNA) where: Base-Base interactions energy: -34.175 where: short stacking energy: -25.790 Base-Backbone interact. energy: -3.186 local terms energy: -49.172055 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -220.516887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.516887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.516887 (E_RNA) where: Base-Base interactions energy: -149.596 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.480 local terms energy: -70.440786 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -220.425085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.425085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.425085 (E_RNA) where: Base-Base interactions energy: -147.770 where: short stacking energy: -58.372 Base-Backbone interact. energy: -0.143 local terms energy: -72.511982 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -221.894877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.894877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.894877 (E_RNA) where: Base-Base interactions energy: -144.496 where: short stacking energy: -65.620 Base-Backbone interact. energy: -0.700 local terms energy: -76.699168 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -213.062284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.062284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.062284 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -63.261 Base-Backbone interact. energy: -0.157 local terms energy: -70.553860 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -162.070537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.070537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.070537 (E_RNA) where: Base-Base interactions energy: -92.130 where: short stacking energy: -45.635 Base-Backbone interact. energy: 0.260 local terms energy: -70.200073 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -148.841918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.841918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.841918 (E_RNA) where: Base-Base interactions energy: -90.599 where: short stacking energy: -51.061 Base-Backbone interact. energy: -0.081 local terms energy: -58.162180 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -13.529 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -128.747304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.747304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.747304 (E_RNA) where: Base-Base interactions energy: -82.220 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.778 local terms energy: -45.749165 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -9.891 flat angles P-C4'-P energy: 0.718 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -86.676128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.676128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.676128 (E_RNA) where: Base-Base interactions energy: -45.295 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.183 local terms energy: -41.198209 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: 3.580 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -94.383398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.383398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.383398 (E_RNA) where: Base-Base interactions energy: -31.425 where: short stacking energy: -29.963 Base-Backbone interact. energy: -0.094 local terms energy: -62.864131 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -73.232098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.232098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.232098 (E_RNA) where: Base-Base interactions energy: -27.151 where: short stacking energy: -23.315 Base-Backbone interact. energy: -0.165 local terms energy: -45.916812 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -227.937220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.937220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.937220 (E_RNA) where: Base-Base interactions energy: -156.586 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.044 local terms energy: -71.307151 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -216.830077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.830077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.830077 (E_RNA) where: Base-Base interactions energy: -139.016 where: short stacking energy: -58.622 Base-Backbone interact. energy: 0.030 local terms energy: -77.843635 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -208.144449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.144449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.144449 (E_RNA) where: Base-Base interactions energy: -136.644 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.732 local terms energy: -70.768594 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -13.898 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -157.549286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.549286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.549286 (E_RNA) where: Base-Base interactions energy: -93.789 where: short stacking energy: -50.565 Base-Backbone interact. energy: -0.016 local terms energy: -63.743978 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -205.135501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.135501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.135501 (E_RNA) where: Base-Base interactions energy: -141.089 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.092 local terms energy: -63.953707 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -137.996136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.996136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.996136 (E_RNA) where: Base-Base interactions energy: -82.929 where: short stacking energy: -55.919 Base-Backbone interact. energy: -0.809 local terms energy: -54.257520 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -8.362 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -135.029964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.029964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.029964 (E_RNA) where: Base-Base interactions energy: -82.473 where: short stacking energy: -41.114 Base-Backbone interact. energy: -0.608 local terms energy: -51.948334 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -89.513256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.513256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.513256 (E_RNA) where: Base-Base interactions energy: -37.111 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.113 local terms energy: -52.288622 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -86.729034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.729034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.729034 (E_RNA) where: Base-Base interactions energy: -40.433 where: short stacking energy: -30.693 Base-Backbone interact. energy: 0.271 local terms energy: -46.566895 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -2.705 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -73.548132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.548132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.548132 (E_RNA) where: Base-Base interactions energy: -32.340 where: short stacking energy: -31.604 Base-Backbone interact. energy: 0.315 local terms energy: -41.523496 where: bonds (distance) C4'-P energy: -4.110 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -12.898 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -225.426660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.426660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.426660 (E_RNA) where: Base-Base interactions energy: -148.087 where: short stacking energy: -65.572 Base-Backbone interact. energy: -0.002 local terms energy: -77.337337 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -16.994 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -220.545491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.545491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.545491 (E_RNA) where: Base-Base interactions energy: -149.332 where: short stacking energy: -67.262 Base-Backbone interact. energy: -0.021 local terms energy: -71.192328 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -22.033 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -206.509541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.509541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.509541 (E_RNA) where: Base-Base interactions energy: -132.956 where: short stacking energy: -57.738 Base-Backbone interact. energy: 0.268 local terms energy: -73.822142 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -151.352127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.352127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.352127 (E_RNA) where: Base-Base interactions energy: -80.830 where: short stacking energy: -52.747 Base-Backbone interact. energy: -0.023 local terms energy: -70.499831 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -11.539 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -205.731034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.731034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.731034 (E_RNA) where: Base-Base interactions energy: -144.812 where: short stacking energy: -48.161 Base-Backbone interact. energy: 0.216 local terms energy: -61.135137 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -138.148991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.148991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.148991 (E_RNA) where: Base-Base interactions energy: -83.665 where: short stacking energy: -52.016 Base-Backbone interact. energy: -0.085 local terms energy: -54.398682 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -9.026 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -139.020762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.020762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.020762 (E_RNA) where: Base-Base interactions energy: -82.032 where: short stacking energy: -49.813 Base-Backbone interact. energy: -0.063 local terms energy: -56.925830 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -82.511965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.511965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.511965 (E_RNA) where: Base-Base interactions energy: -36.082 where: short stacking energy: -29.129 Base-Backbone interact. energy: -0.573 local terms energy: -45.857501 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -6.780 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -0.690 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -81.308300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.308300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.308300 (E_RNA) where: Base-Base interactions energy: -29.949 where: short stacking energy: -29.609 Base-Backbone interact. energy: -0.004 local terms energy: -51.355445 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -6.158 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -75.658547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.658547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.658547 (E_RNA) where: Base-Base interactions energy: -24.133 where: short stacking energy: -23.559 Base-Backbone interact. energy: -0.645 local terms energy: -50.880237 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -4.382 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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -223.499913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.499913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.499913 (E_RNA) where: Base-Base interactions energy: -150.235 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.005 local terms energy: -73.260015 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -11.020 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: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -223.362971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.362971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.362971 (E_RNA) where: Base-Base interactions energy: -146.963 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.003 local terms energy: -76.397016 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -216.294994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.294994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.294994 (E_RNA) where: Base-Base interactions energy: -152.228 where: short stacking energy: -66.463 Base-Backbone interact. energy: -0.027 local terms energy: -64.040293 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -11.048 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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -209.921668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.921668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921668 (E_RNA) where: Base-Base interactions energy: -140.203 where: short stacking energy: -56.017 Base-Backbone interact. energy: -0.743 local terms energy: -68.976024 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -166.103073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.103073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.103073 (E_RNA) where: Base-Base interactions energy: -109.480 where: short stacking energy: -51.277 Base-Backbone interact. energy: -0.007 local terms energy: -56.616515 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -5.557 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -141.582010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.582010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.582010 (E_RNA) where: Base-Base interactions energy: -83.559 where: short stacking energy: -51.257 Base-Backbone interact. energy: -0.045 local terms energy: -57.978144 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -156.770307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.770307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.770307 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -48.528 Base-Backbone interact. energy: -0.765 local terms energy: -64.355391 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -8.659 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -92.469532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.469532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.469532 (E_RNA) where: Base-Base interactions energy: -36.520 where: short stacking energy: -25.093 Base-Backbone interact. energy: -0.046 local terms energy: -55.902899 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -82.417246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.417246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.417246 (E_RNA) where: Base-Base interactions energy: -33.376 where: short stacking energy: -31.146 Base-Backbone interact. energy: 0.605 local terms energy: -49.646212 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -83.061434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.061434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.061434 (E_RNA) where: Base-Base interactions energy: -35.874 where: short stacking energy: -35.874 Base-Backbone interact. energy: -0.044 local terms energy: -47.143238 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -9.053 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -223.131939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.131939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.131939 (E_RNA) where: Base-Base interactions energy: -145.749 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.285 local terms energy: -77.098068 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -216.795685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.795685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.795685 (E_RNA) where: Base-Base interactions energy: -149.694 where: short stacking energy: -76.467 Base-Backbone interact. energy: -0.872 local terms energy: -66.230060 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -10.231 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -207.010482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.010482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.010482 (E_RNA) where: Base-Base interactions energy: -138.398 where: short stacking energy: -64.803 Base-Backbone interact. energy: -0.703 local terms energy: -67.909837 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -2.762 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -203.983404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.983404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.983404 (E_RNA) where: Base-Base interactions energy: -138.921 where: short stacking energy: -56.953 Base-Backbone interact. energy: -0.428 local terms energy: -64.634086 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.378 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -149.656696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.656696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.656696 (E_RNA) where: Base-Base interactions energy: -84.415 where: short stacking energy: -37.876 Base-Backbone interact. energy: -0.001 local terms energy: -65.240355 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -7.368 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -148.230555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.230555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.230555 (E_RNA) where: Base-Base interactions energy: -89.546 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.029 local terms energy: -58.655210 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -134.168318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.168318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.168318 (E_RNA) where: Base-Base interactions energy: -69.154 where: short stacking energy: -40.959 Base-Backbone interact. energy: -0.004 local terms energy: -65.009580 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -89.517515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.517515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.517515 (E_RNA) where: Base-Base interactions energy: -30.551 where: short stacking energy: -22.058 Base-Backbone interact. energy: -0.246 local terms energy: -58.720441 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -9.515 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -96.256201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.256201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.256201 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -36.643 Base-Backbone interact. energy: -0.006 local terms energy: -52.557693 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -7.663 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -78.507073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.507073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.507073 (E_RNA) where: Base-Base interactions energy: -34.587 where: short stacking energy: -29.932 Base-Backbone interact. energy: -0.229 local terms energy: -43.691136 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -223.206891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.206891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.206891 (E_RNA) where: Base-Base interactions energy: -143.786 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.323 local terms energy: -79.098046 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -215.803036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.803036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.803036 (E_RNA) where: Base-Base interactions energy: -141.656 where: short stacking energy: -63.986 Base-Backbone interact. energy: -0.017 local terms energy: -74.130838 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -214.679679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.679679 (E_RNA) where: Base-Base interactions energy: -139.896 where: short stacking energy: -64.545 Base-Backbone interact. energy: -0.483 local terms energy: -74.300622 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -202.899660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.899660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.899660 (E_RNA) where: Base-Base interactions energy: -129.643 where: short stacking energy: -60.870 Base-Backbone interact. energy: -0.720 local terms energy: -72.536296 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -9.278 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: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -146.064017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.064017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.064017 (E_RNA) where: Base-Base interactions energy: -88.252 where: short stacking energy: -46.713 Base-Backbone interact. energy: -0.309 local terms energy: -57.503644 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -156.934274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.934274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.934274 (E_RNA) where: Base-Base interactions energy: -97.897 where: short stacking energy: -58.483 Base-Backbone interact. energy: -0.098 local terms energy: -58.939649 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -9.693 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -147.212329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.212329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.212329 (E_RNA) where: Base-Base interactions energy: -87.112 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.014 local terms energy: -60.086064 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -13.309 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -82.399476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.399476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.399476 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -26.932 Base-Backbone interact. energy: 1.457 local terms energy: -44.459144 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -9.239 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -93.464320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.464320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.464320 (E_RNA) where: Base-Base interactions energy: -49.699 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.088 local terms energy: -43.676904 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -2.608 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -83.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.474964 (E_RNA) where: Base-Base interactions energy: -38.373 where: short stacking energy: -24.158 Base-Backbone interact. energy: 0.572 local terms energy: -45.673205 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -8.089 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -221.455309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.455309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.455309 (E_RNA) where: Base-Base interactions energy: -152.877 where: short stacking energy: -75.353 Base-Backbone interact. energy: -0.089 local terms energy: -68.489320 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -207.411811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.411811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.411811 (E_RNA) where: Base-Base interactions energy: -138.786 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.069 local terms energy: -68.556899 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -213.162282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.162282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.162282 (E_RNA) where: Base-Base interactions energy: -145.016 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.007 local terms energy: -68.139343 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -196.422391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.422391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.422391 (E_RNA) where: Base-Base interactions energy: -130.174 where: short stacking energy: -49.716 Base-Backbone interact. energy: -1.595 local terms energy: -64.654352 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -149.412043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.412043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.412043 (E_RNA) where: Base-Base interactions energy: -85.722 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.033 local terms energy: -63.657663 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -103.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.041093 (E_RNA) where: Base-Base interactions energy: -50.773 where: short stacking energy: -27.835 Base-Backbone interact. energy: 0.764 local terms energy: -53.032060 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -5.664 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -84.600414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.600414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.600414 (E_RNA) where: Base-Base interactions energy: -32.954 where: short stacking energy: -32.954 Base-Backbone interact. energy: 0.287 local terms energy: -51.933843 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -130.364354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.364354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.364354 (E_RNA) where: Base-Base interactions energy: -82.344 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.172 local terms energy: -47.848008 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -5.409 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -4.738 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: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -89.355074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.355074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.355074 (E_RNA) where: Base-Base interactions energy: -32.209 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.213 local terms energy: -56.932935 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -11.955 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) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -87.670223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.670223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.670223 (E_RNA) where: Base-Base interactions energy: -35.783 where: short stacking energy: -35.783 Base-Backbone interact. energy: -0.042 local terms energy: -51.844797 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -2.353 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: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -225.898387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.898387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.898387 (E_RNA) where: Base-Base interactions energy: -155.082 where: short stacking energy: -60.679 Base-Backbone interact. energy: -1.303 local terms energy: -69.513152 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -210.407607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.407607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.407607 (E_RNA) where: Base-Base interactions energy: -140.939 where: short stacking energy: -62.328 Base-Backbone interact. energy: -0.027 local terms energy: -69.442348 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -5.958 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -210.520968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.520968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.520968 (E_RNA) where: Base-Base interactions energy: -139.949 where: short stacking energy: -63.376 Base-Backbone interact. energy: -0.018 local terms energy: -70.553795 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -199.889191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.889191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.889191 (E_RNA) where: Base-Base interactions energy: -130.968 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.026 local terms energy: -68.894872 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -163.460789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.460789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.460789 (E_RNA) where: Base-Base interactions energy: -95.748 where: short stacking energy: -56.722 Base-Backbone interact. energy: -0.245 local terms energy: -67.468114 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -10.131 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: 473 Temperature: 1.150000 Total energy: -107.554971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.554971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554971 (E_RNA) where: Base-Base interactions energy: -48.528 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.488 local terms energy: -58.538304 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -9.401 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -99.600699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.600699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.600699 (E_RNA) where: Base-Base interactions energy: -40.455 where: short stacking energy: -32.280 Base-Backbone interact. energy: -0.104 local terms energy: -59.041685 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -143.147107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.147107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.147107 (E_RNA) where: Base-Base interactions energy: -94.277 where: short stacking energy: -42.578 Base-Backbone interact. energy: -0.013 local terms energy: -48.856880 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -3.493 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -90.385974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.385974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.385974 (E_RNA) where: Base-Base interactions energy: -32.566 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.175 local terms energy: -57.645614 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -85.829110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.829110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.829110 (E_RNA) where: Base-Base interactions energy: -27.643 where: short stacking energy: -23.326 Base-Backbone interact. energy: -0.021 local terms energy: -58.165316 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: 0.874 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: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -225.768241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.768241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.768241 (E_RNA) where: Base-Base interactions energy: -156.153 where: short stacking energy: -61.425 Base-Backbone interact. energy: -0.109 local terms energy: -69.505704 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -226.988850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.988850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.988850 (E_RNA) where: Base-Base interactions energy: -148.385 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.000 local terms energy: -78.603566 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -211.630461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.630461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.630461 (E_RNA) where: Base-Base interactions energy: -141.782 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.127 local terms energy: -69.720710 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -198.664692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.664692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.664692 (E_RNA) where: Base-Base interactions energy: -132.817 where: short stacking energy: -60.915 Base-Backbone interact. energy: -0.084 local terms energy: -65.763530 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -153.177099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.177099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.177099 (E_RNA) where: Base-Base interactions energy: -94.139 where: short stacking energy: -47.130 Base-Backbone interact. energy: -0.052 local terms energy: -58.985653 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -95.712383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.712383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.712383 (E_RNA) where: Base-Base interactions energy: -41.549 where: short stacking energy: -41.549 Base-Backbone interact. energy: -0.193 local terms energy: -53.970119 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -129.945932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.945932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.945932 (E_RNA) where: Base-Base interactions energy: -83.952 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.113 local terms energy: -45.880816 where: bonds (distance) C4'-P energy: -9.185 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -96.626124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.626124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.626124 (E_RNA) where: Base-Base interactions energy: -38.918 where: short stacking energy: -38.918 Base-Backbone interact. energy: -0.098 local terms energy: -57.610294 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -81.836871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.836871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.836871 (E_RNA) where: Base-Base interactions energy: -34.120 where: short stacking energy: -34.120 Base-Backbone interact. energy: 0.209 local terms energy: -47.926489 where: bonds (distance) C4'-P energy: -6.397 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -5.361 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -83.629695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.629695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.629695 (E_RNA) where: Base-Base interactions energy: -37.150 where: short stacking energy: -26.585 Base-Backbone interact. energy: -0.242 local terms energy: -46.237627 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -231.543029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.543029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.543029 (E_RNA) where: Base-Base interactions energy: -158.208 where: short stacking energy: -66.341 Base-Backbone interact. energy: 2.212 local terms energy: -75.547329 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -217.102742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102742 (E_RNA) where: Base-Base interactions energy: -146.565 where: short stacking energy: -69.014 Base-Backbone interact. energy: -0.126 local terms energy: -70.411843 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -207.080734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.080734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.080734 (E_RNA) where: Base-Base interactions energy: -132.536 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.137 local terms energy: -74.408039 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -15.155 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: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -197.473849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.473849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.473849 (E_RNA) where: Base-Base interactions energy: -125.299 where: short stacking energy: -51.742 Base-Backbone interact. energy: -0.829 local terms energy: -71.346126 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -17.546 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -148.271226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.271226 (E_RNA) where: Base-Base interactions energy: -86.171 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.087 local terms energy: -62.013551 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -151.847269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.847269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.847269 (E_RNA) where: Base-Base interactions energy: -87.151 where: short stacking energy: -49.457 Base-Backbone interact. energy: -0.702 local terms energy: -63.994596 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -108.331852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.331852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.331852 (E_RNA) where: Base-Base interactions energy: -51.209 where: short stacking energy: -51.209 Base-Backbone interact. energy: -0.007 local terms energy: -57.116710 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -89.583137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.583137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.583137 (E_RNA) where: Base-Base interactions energy: -44.085 where: short stacking energy: -44.085 Base-Backbone interact. energy: -0.046 local terms energy: -45.452532 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -5.544 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: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -90.953851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.953851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.953851 (E_RNA) where: Base-Base interactions energy: -31.164 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.103 local terms energy: -59.686728 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -81.718931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.718931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.718931 (E_RNA) where: Base-Base interactions energy: -33.320 where: short stacking energy: -17.394 Base-Backbone interact. energy: -0.442 local terms energy: -47.956826 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -223.550003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.550003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.550003 (E_RNA) where: Base-Base interactions energy: -155.142 where: short stacking energy: -69.296 Base-Backbone interact. energy: -0.493 local terms energy: -67.914716 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -212.525310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.525310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.525310 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -60.868 Base-Backbone interact. energy: 0.560 local terms energy: -68.536817 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -212.484672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.484672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484672 (E_RNA) where: Base-Base interactions energy: -137.169 where: short stacking energy: -65.016 Base-Backbone interact. energy: -1.629 local terms energy: -73.686720 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -208.825543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.825543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.825543 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.091 local terms energy: -66.129470 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -15.781 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -151.113235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.113235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.113235 (E_RNA) where: Base-Base interactions energy: -85.806 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.025 local terms energy: -65.281725 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -145.773589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.773589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.773589 (E_RNA) where: Base-Base interactions energy: -88.686 where: short stacking energy: -37.839 Base-Backbone interact. energy: -0.062 local terms energy: -57.025754 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -91.261545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.261545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.261545 (E_RNA) where: Base-Base interactions energy: -38.629 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.704 local terms energy: -51.928136 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -6.305 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: 476 Temperature: 1.250000 Total energy: -84.159060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.159060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.159060 (E_RNA) where: Base-Base interactions energy: -36.213 where: short stacking energy: -34.806 Base-Backbone interact. energy: -0.129 local terms energy: -47.817250 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -9.961 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -106.689778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.689778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.689778 (E_RNA) where: Base-Base interactions energy: -56.608 where: short stacking energy: -27.046 Base-Backbone interact. energy: -0.137 local terms energy: -49.944116 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -2.799 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -79.945788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.945788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.945788 (E_RNA) where: Base-Base interactions energy: -25.923 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.249 local terms energy: -53.773773 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -217.973184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.973184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.973184 (E_RNA) where: Base-Base interactions energy: -149.823 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.016 local terms energy: -68.134029 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -13.573 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -225.241028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.241028 (E_RNA) where: Base-Base interactions energy: -148.133 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.722 local terms energy: -76.386086 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -7.775 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: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -210.889540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.889540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.889540 (E_RNA) where: Base-Base interactions energy: -136.554 where: short stacking energy: -60.870 Base-Backbone interact. energy: -0.013 local terms energy: -74.322853 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -204.412202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.412202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.412202 (E_RNA) where: Base-Base interactions energy: -131.178 where: short stacking energy: -59.444 Base-Backbone interact. energy: -0.558 local terms energy: -72.676848 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -150.334600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.334600 (E_RNA) where: Base-Base interactions energy: -92.384 where: short stacking energy: -60.491 Base-Backbone interact. energy: -0.161 local terms energy: -57.789362 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -9.430 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -95.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.117196 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -37.266 Base-Backbone interact. energy: -0.004 local terms energy: -57.846891 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -144.121734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.121734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.121734 (E_RNA) where: Base-Base interactions energy: -86.282 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.075 local terms energy: -57.765212 where: bonds (distance) C4'-P energy: -7.220 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -12.744 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: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -136.978775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.978775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.978775 (E_RNA) where: Base-Base interactions energy: -81.169 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.115 local terms energy: -55.694878 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -89.745999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.745999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.745999 (E_RNA) where: Base-Base interactions energy: -41.095 where: short stacking energy: -34.677 Base-Backbone interact. energy: 1.421 local terms energy: -50.072154 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -104.798927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.798927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.798927 (E_RNA) where: Base-Base interactions energy: -55.814 where: short stacking energy: -28.056 Base-Backbone interact. energy: -0.342 local terms energy: -48.642281 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -0.042 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -223.220305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.220305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.220305 (E_RNA) where: Base-Base interactions energy: -150.415 where: short stacking energy: -70.471 Base-Backbone interact. energy: -0.043 local terms energy: -72.762505 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -218.961297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.961297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.961297 (E_RNA) where: Base-Base interactions energy: -154.872 where: short stacking energy: -62.614 Base-Backbone interact. energy: -0.019 local terms energy: -64.069746 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -209.258712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.258712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258712 (E_RNA) where: Base-Base interactions energy: -137.802 where: short stacking energy: -68.005 Base-Backbone interact. energy: 1.124 local terms energy: -72.580515 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -195.006811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.006811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.006811 (E_RNA) where: Base-Base interactions energy: -126.779 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.017 local terms energy: -68.211023 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -10.603 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -158.284934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.284934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.284934 (E_RNA) where: Base-Base interactions energy: -90.315 where: short stacking energy: -53.747 Base-Backbone interact. energy: -0.155 local terms energy: -67.814352 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -93.984545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.984545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.984545 (E_RNA) where: Base-Base interactions energy: -36.628 where: short stacking energy: -36.001 Base-Backbone interact. energy: 0.019 local terms energy: -57.376268 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -138.578717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.578717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.578717 (E_RNA) where: Base-Base interactions energy: -75.662 where: short stacking energy: -44.236 Base-Backbone interact. energy: -0.090 local terms energy: -62.827077 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -140.494903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.494903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.494903 (E_RNA) where: Base-Base interactions energy: -87.323 where: short stacking energy: -45.380 Base-Backbone interact. energy: -0.006 local terms energy: -53.165763 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -3.776 tors. eta vs tors. theta energy: -13.032 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -83.237151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.237151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.237151 (E_RNA) where: Base-Base interactions energy: -31.323 where: short stacking energy: -24.143 Base-Backbone interact. energy: -0.410 local terms energy: -51.504037 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: 3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -80.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.185302 (E_RNA) where: Base-Base interactions energy: -35.115 where: short stacking energy: -24.673 Base-Backbone interact. energy: 0.124 local terms energy: -45.194678 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -6.321 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: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -210.164745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.164745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.164745 (E_RNA) where: Base-Base interactions energy: -133.156 where: short stacking energy: -57.686 Base-Backbone interact. energy: -0.002 local terms energy: -77.006973 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -238.753442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.753442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.753442 (E_RNA) where: Base-Base interactions energy: -163.201 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.774 local terms energy: -74.778781 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -15.214 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -205.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.034030 (E_RNA) where: Base-Base interactions energy: -138.574 where: short stacking energy: -58.182 Base-Backbone interact. energy: 1.914 local terms energy: -68.374173 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -14.339 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: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -207.616813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.616813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.616813 (E_RNA) where: Base-Base interactions energy: -140.235 where: short stacking energy: -65.544 Base-Backbone interact. energy: -0.106 local terms energy: -67.275413 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -149.123831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.123831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.123831 (E_RNA) where: Base-Base interactions energy: -84.640 where: short stacking energy: -48.414 Base-Backbone interact. energy: -0.055 local terms energy: -64.429375 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -140.891132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.891132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.891132 (E_RNA) where: Base-Base interactions energy: -83.620 where: short stacking energy: -46.302 Base-Backbone interact. energy: -0.164 local terms energy: -57.107147 where: bonds (distance) C4'-P energy: -6.112 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -91.161431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.161431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.161431 (E_RNA) where: Base-Base interactions energy: -39.272 where: short stacking energy: -25.969 Base-Backbone interact. energy: -0.686 local terms energy: -51.203877 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -7.392 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: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -95.454931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.454931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.454931 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -38.568 Base-Backbone interact. energy: -0.328 local terms energy: -50.314421 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -116.252707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.252707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.252707 (E_RNA) where: Base-Base interactions energy: -67.712 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.295 local terms energy: -48.246437 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -1.641 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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -89.672064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.672064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.672064 (E_RNA) where: Base-Base interactions energy: -33.794 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.264 local terms energy: -55.613944 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -229.828893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.828893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.828893 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -64.434 Base-Backbone interact. energy: 0.139 local terms energy: -69.749214 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -216.145071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.145071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.145071 (E_RNA) where: Base-Base interactions energy: -142.303 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.839 local terms energy: -73.003174 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -16.145 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -202.305445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.305445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.305445 (E_RNA) where: Base-Base interactions energy: -129.925 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.010 local terms energy: -72.370630 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -16.744 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: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -204.620059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.620059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.620059 (E_RNA) where: Base-Base interactions energy: -136.483 where: short stacking energy: -54.758 Base-Backbone interact. energy: 0.165 local terms energy: -68.301482 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -149.989767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.989767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.989767 (E_RNA) where: Base-Base interactions energy: -92.300 where: short stacking energy: -45.547 Base-Backbone interact. energy: -0.074 local terms energy: -57.615873 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -8.504 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -147.402276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.402276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.402276 (E_RNA) where: Base-Base interactions energy: -88.399 where: short stacking energy: -39.133 Base-Backbone interact. energy: -0.114 local terms energy: -58.889401 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -12.728 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -113.809624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.809624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.809624 (E_RNA) where: Base-Base interactions energy: -58.298 where: short stacking energy: -56.935 Base-Backbone interact. energy: -0.006 local terms energy: -55.504911 where: bonds (distance) C4'-P energy: -9.647 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -12.765 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: 480 Temperature: 1.250000 Total energy: -89.088182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.088182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.088182 (E_RNA) where: Base-Base interactions energy: -43.597 where: short stacking energy: -43.597 Base-Backbone interact. energy: -0.013 local terms energy: -45.478208 where: bonds (distance) C4'-P energy: -5.361 bonds (distance) P-C4' energy: -9.798 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -86.465412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.465412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.465412 (E_RNA) where: Base-Base interactions energy: -32.634 where: short stacking energy: -26.797 Base-Backbone interact. energy: -0.075 local terms energy: -53.756685 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -76.457261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.457261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.457261 (E_RNA) where: Base-Base interactions energy: -32.238 where: short stacking energy: -28.410 Base-Backbone interact. energy: -0.205 local terms energy: -44.014144 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -7.537 flat angles P-C4'-P energy: -8.984 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: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -230.740714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.740714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740714 (E_RNA) where: Base-Base interactions energy: -153.089 where: short stacking energy: -63.687 Base-Backbone interact. energy: -0.211 local terms energy: -77.441084 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -18.311 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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -221.319758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.319758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.319758 (E_RNA) where: Base-Base interactions energy: -149.957 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.650 local terms energy: -70.712532 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -216.060169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.060169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060169 (E_RNA) where: Base-Base interactions energy: -143.094 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.825 local terms energy: -72.141752 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -203.462261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.462261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.462261 (E_RNA) where: Base-Base interactions energy: -133.610 where: short stacking energy: -63.576 Base-Backbone interact. energy: 0.953 local terms energy: -70.804848 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -163.888403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.888403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.888403 (E_RNA) where: Base-Base interactions energy: -93.746 where: short stacking energy: -53.771 Base-Backbone interact. energy: -0.004 local terms energy: -70.138516 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -8.704 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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -126.620753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.620753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.620753 (E_RNA) where: Base-Base interactions energy: -62.380 where: short stacking energy: -37.752 Base-Backbone interact. energy: 0.157 local terms energy: -64.398229 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -99.078524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.078524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.078524 (E_RNA) where: Base-Base interactions energy: -42.066 where: short stacking energy: -34.043 Base-Backbone interact. energy: -0.036 local terms energy: -56.976415 where: bonds (distance) C4'-P energy: -6.928 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -93.056499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.056499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.056499 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -42.107 Base-Backbone interact. energy: 0.954 local terms energy: -51.903595 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -7.682 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -89.128998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.128998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.128998 (E_RNA) where: Base-Base interactions energy: -30.142 where: short stacking energy: -30.142 Base-Backbone interact. energy: 0.009 local terms energy: -58.995728 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -87.236965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.236965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.236965 (E_RNA) where: Base-Base interactions energy: -28.801 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.091 local terms energy: -58.344482 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -229.542416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.542416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.542416 (E_RNA) where: Base-Base interactions energy: -160.563 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.061 local terms energy: -68.917732 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -221.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.480917 (E_RNA) where: Base-Base interactions energy: -139.996 where: short stacking energy: -63.746 Base-Backbone interact. energy: -0.279 local terms energy: -81.205892 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -210.440572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.440572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.440572 (E_RNA) where: Base-Base interactions energy: -138.523 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.046 local terms energy: -71.871456 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -200.241131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.241131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.241131 (E_RNA) where: Base-Base interactions energy: -140.920 where: short stacking energy: -54.594 Base-Backbone interact. energy: 2.175 local terms energy: -61.496072 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -141.934557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.934557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.934557 (E_RNA) where: Base-Base interactions energy: -75.649 where: short stacking energy: -40.763 Base-Backbone interact. energy: 0.937 local terms energy: -67.223120 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -157.616359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.616359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.616359 (E_RNA) where: Base-Base interactions energy: -95.715 where: short stacking energy: -52.010 Base-Backbone interact. energy: -0.089 local terms energy: -61.812741 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -91.808653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.808653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.808653 (E_RNA) where: Base-Base interactions energy: -33.263 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.168 local terms energy: -58.377906 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -11.469 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: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -92.735141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.735141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.735141 (E_RNA) where: Base-Base interactions energy: -50.609 where: short stacking energy: -28.180 Base-Backbone interact. energy: -0.115 local terms energy: -42.010915 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -10.347 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -89.548696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.548696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.548696 (E_RNA) where: Base-Base interactions energy: -42.678 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.146 local terms energy: -46.724818 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -77.846026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.846026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.846026 (E_RNA) where: Base-Base interactions energy: -26.932 where: short stacking energy: -26.932 Base-Backbone interact. energy: 0.312 local terms energy: -51.226053 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -224.355169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.355169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.355169 (E_RNA) where: Base-Base interactions energy: -154.710 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.184 local terms energy: -69.460728 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -226.330280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.330280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.330280 (E_RNA) where: Base-Base interactions energy: -143.815 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.009 local terms energy: -82.506187 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -216.115913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.115913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.115913 (E_RNA) where: Base-Base interactions energy: -142.008 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.001 local terms energy: -74.106576 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -17.910 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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -208.409576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.409576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.409576 (E_RNA) where: Base-Base interactions energy: -139.018 where: short stacking energy: -62.112 Base-Backbone interact. energy: 1.849 local terms energy: -71.240309 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -159.156363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.156363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.156363 (E_RNA) where: Base-Base interactions energy: -93.824 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.091 local terms energy: -65.241524 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -147.103143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.103143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.103143 (E_RNA) where: Base-Base interactions energy: -89.784 where: short stacking energy: -45.301 Base-Backbone interact. energy: -0.098 local terms energy: -57.221091 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -87.117174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.117174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.117174 (E_RNA) where: Base-Base interactions energy: -38.499 where: short stacking energy: -30.244 Base-Backbone interact. energy: -0.146 local terms energy: -48.472146 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -77.325649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.325649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.325649 (E_RNA) where: Base-Base interactions energy: -30.333 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.078 local terms energy: -46.914180 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -10.865 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -7.606 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -92.135514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.135514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.135514 (E_RNA) where: Base-Base interactions energy: -48.330 where: short stacking energy: -24.815 Base-Backbone interact. energy: -0.969 local terms energy: -42.836251 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -1.553 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -81.797423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.797423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.797423 (E_RNA) where: Base-Base interactions energy: -31.433 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.163 local terms energy: -50.201127 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -229.900121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.900121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.900121 (E_RNA) where: Base-Base interactions energy: -152.247 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.274 local terms energy: -77.378505 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -209.663712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.663712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.663712 (E_RNA) where: Base-Base interactions energy: -134.079 where: short stacking energy: -63.409 Base-Backbone interact. energy: 0.329 local terms energy: -75.913101 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -207.443884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.443884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.443884 (E_RNA) where: Base-Base interactions energy: -140.801 where: short stacking energy: -61.330 Base-Backbone interact. energy: 1.317 local terms energy: -67.959450 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -208.916889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.916889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.916889 (E_RNA) where: Base-Base interactions energy: -137.980 where: short stacking energy: -60.775 Base-Backbone interact. energy: -0.087 local terms energy: -70.849509 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -154.342619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.342619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.342619 (E_RNA) where: Base-Base interactions energy: -93.122 where: short stacking energy: -45.220 Base-Backbone interact. energy: -0.022 local terms energy: -61.199375 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -148.167920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.167920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.167920 (E_RNA) where: Base-Base interactions energy: -87.583 where: short stacking energy: -59.821 Base-Backbone interact. energy: -0.040 local terms energy: -60.544932 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -5.045 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -18.472 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: 484 Temperature: 1.200000 Total energy: -88.478539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.478539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.478539 (E_RNA) where: Base-Base interactions energy: -31.301 where: short stacking energy: -31.301 Base-Backbone interact. energy: -0.049 local terms energy: -57.127991 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -94.530880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.530880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.530880 (E_RNA) where: Base-Base interactions energy: -44.167 where: short stacking energy: -35.450 Base-Backbone interact. energy: -0.075 local terms energy: -50.288465 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -8.198 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: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -89.238729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.238729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.238729 (E_RNA) where: Base-Base interactions energy: -30.845 where: short stacking energy: -22.351 Base-Backbone interact. energy: -0.282 local terms energy: -58.111536 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -77.350719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.350719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.350719 (E_RNA) where: Base-Base interactions energy: -29.513 where: short stacking energy: -26.774 Base-Backbone interact. energy: -0.117 local terms energy: -47.720772 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: 1.669 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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -226.702189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.702189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.702189 (E_RNA) where: Base-Base interactions energy: -161.023 where: short stacking energy: -58.661 Base-Backbone interact. energy: 0.636 local terms energy: -66.314509 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -8.929 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -213.381408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.381408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.381408 (E_RNA) where: Base-Base interactions energy: -146.317 where: short stacking energy: -64.169 Base-Backbone interact. energy: 2.598 local terms energy: -69.662346 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -209.521745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.521745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.521745 (E_RNA) where: Base-Base interactions energy: -134.303 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.123 local terms energy: -75.095671 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -14.305 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -192.401965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.401965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.401965 (E_RNA) where: Base-Base interactions energy: -126.530 where: short stacking energy: -60.763 Base-Backbone interact. energy: -0.001 local terms energy: -65.870374 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -145.404324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.404324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.404324 (E_RNA) where: Base-Base interactions energy: -87.511 where: short stacking energy: -49.119 Base-Backbone interact. energy: -0.164 local terms energy: -57.729552 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -150.067562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.067562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.067562 (E_RNA) where: Base-Base interactions energy: -84.650 where: short stacking energy: -45.792 Base-Backbone interact. energy: -0.014 local terms energy: -65.403446 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -11.361 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: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -92.397263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.397263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.397263 (E_RNA) where: Base-Base interactions energy: -38.745 where: short stacking energy: -24.996 Base-Backbone interact. energy: -0.237 local terms energy: -53.415279 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -10.617 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -98.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.281909 (E_RNA) where: Base-Base interactions energy: -45.203 where: short stacking energy: -44.550 Base-Backbone interact. energy: 0.348 local terms energy: -53.427540 where: bonds (distance) C4'-P energy: -5.467 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -9.341 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: 485 Temperature: 1.300000 Total energy: -121.770089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.770089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.770089 (E_RNA) where: Base-Base interactions energy: -75.674 where: short stacking energy: -42.347 Base-Backbone interact. energy: -0.305 local terms energy: -45.791403 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -2.768 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -91.700864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.700864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.700864 (E_RNA) where: Base-Base interactions energy: -43.081 where: short stacking energy: -30.790 Base-Backbone interact. energy: -0.033 local terms energy: -48.586839 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -219.463018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.463018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.463018 (E_RNA) where: Base-Base interactions energy: -149.785 where: short stacking energy: -65.540 Base-Backbone interact. energy: 0.684 local terms energy: -70.362641 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -226.542528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.542528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.542528 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -56.639 Base-Backbone interact. energy: -1.241 local terms energy: -72.521637 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -207.419814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.419814 (E_RNA) where: Base-Base interactions energy: -138.153 where: short stacking energy: -66.144 Base-Backbone interact. energy: 0.084 local terms energy: -69.350681 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -18.516 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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -206.770429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.770429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.770429 (E_RNA) where: Base-Base interactions energy: -126.467 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.207 local terms energy: -80.096685 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -148.688377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.688377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.688377 (E_RNA) where: Base-Base interactions energy: -86.604 where: short stacking energy: -46.615 Base-Backbone interact. energy: -0.024 local terms energy: -62.061026 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -7.207 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: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -137.608373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.608373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.608373 (E_RNA) where: Base-Base interactions energy: -81.311 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.139 local terms energy: -56.158150 where: bonds (distance) C4'-P energy: -8.928 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -93.833572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.833572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.833572 (E_RNA) where: Base-Base interactions energy: -37.614 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.095 local terms energy: -56.124190 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -89.729991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.729991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.729991 (E_RNA) where: Base-Base interactions energy: -43.630 where: short stacking energy: -32.680 Base-Backbone interact. energy: -0.151 local terms energy: -45.949066 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -120.427468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.427468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.427468 (E_RNA) where: Base-Base interactions energy: -68.762 where: short stacking energy: -28.525 Base-Backbone interact. energy: 1.644 local terms energy: -53.309268 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -77.051660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.051660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.051660 (E_RNA) where: Base-Base interactions energy: -19.539 where: short stacking energy: -18.285 Base-Backbone interact. energy: -0.166 local terms energy: -57.347373 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -7.104 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: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -212.574687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.574687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.574687 (E_RNA) where: Base-Base interactions energy: -142.614 where: short stacking energy: -60.128 Base-Backbone interact. energy: 1.224 local terms energy: -71.184448 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -223.679707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.679707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.679707 (E_RNA) where: Base-Base interactions energy: -149.486 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.761 local terms energy: -73.432566 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -11.926 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -202.200345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.200345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.200345 (E_RNA) where: Base-Base interactions energy: -137.381 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.003 local terms energy: -64.816902 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -209.877649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.877649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.877649 (E_RNA) where: Base-Base interactions energy: -143.068 where: short stacking energy: -69.128 Base-Backbone interact. energy: -0.002 local terms energy: -66.806938 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -140.632326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.632326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.632326 (E_RNA) where: Base-Base interactions energy: -85.340 where: short stacking energy: -42.487 Base-Backbone interact. energy: -0.537 local terms energy: -54.755121 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -147.356769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.356769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.356769 (E_RNA) where: Base-Base interactions energy: -83.653 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.047 local terms energy: -63.655869 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -87.588127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.588127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.588127 (E_RNA) where: Base-Base interactions energy: -30.857 where: short stacking energy: -30.276 Base-Backbone interact. energy: -0.103 local terms energy: -56.627787 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -126.678051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.678051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.678051 (E_RNA) where: Base-Base interactions energy: -81.009 where: short stacking energy: -34.316 Base-Backbone interact. energy: 1.030 local terms energy: -46.699476 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -87.173228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.173228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.173228 (E_RNA) where: Base-Base interactions energy: -41.631 where: short stacking energy: -32.905 Base-Backbone interact. energy: -0.163 local terms energy: -45.378496 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: 0.041 tors. eta vs tors. theta energy: -6.191 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -86.751773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.751773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.751773 (E_RNA) where: Base-Base interactions energy: -39.279 where: short stacking energy: -22.875 Base-Backbone interact. energy: -0.202 local terms energy: -47.270855 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -227.871571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.871571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.871571 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -63.321 Base-Backbone interact. energy: 0.380 local terms energy: -71.352508 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -14.516 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -217.985682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.985682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.985682 (E_RNA) where: Base-Base interactions energy: -146.300 where: short stacking energy: -66.465 Base-Backbone interact. energy: 0.644 local terms energy: -72.329986 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -212.709052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.709052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.709052 (E_RNA) where: Base-Base interactions energy: -144.158 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.647 local terms energy: -67.904140 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -171.203477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.203477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.203477 (E_RNA) where: Base-Base interactions energy: -102.233 where: short stacking energy: -58.905 Base-Backbone interact. energy: -0.153 local terms energy: -68.817060 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -142.650045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.650045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.650045 (E_RNA) where: Base-Base interactions energy: -90.097 where: short stacking energy: -44.185 Base-Backbone interact. energy: 0.409 local terms energy: -52.961536 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -163.070133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.070133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.070133 (E_RNA) where: Base-Base interactions energy: -101.233 where: short stacking energy: -53.606 Base-Backbone interact. energy: 0.097 local terms energy: -61.934571 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -15.841 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -143.659322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.659322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.659322 (E_RNA) where: Base-Base interactions energy: -86.422 where: short stacking energy: -49.342 Base-Backbone interact. energy: -0.016 local terms energy: -57.221479 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -92.796867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.796867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.796867 (E_RNA) where: Base-Base interactions energy: -41.592 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.079 local terms energy: -51.125440 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -95.408910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.408910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.408910 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.006 local terms energy: -47.425551 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -82.933040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.933040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.933040 (E_RNA) where: Base-Base interactions energy: -39.175 where: short stacking energy: -14.655 Base-Backbone interact. energy: -0.277 local terms energy: -43.480977 where: bonds (distance) C4'-P energy: -9.235 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -10.704 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: 489 Temperature: 0.900000 Total energy: -222.999208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.999208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.999208 (E_RNA) where: Base-Base interactions energy: -148.418 where: short stacking energy: -64.762 Base-Backbone interact. energy: -0.014 local terms energy: -74.567761 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -222.604971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.604971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.604971 (E_RNA) where: Base-Base interactions energy: -150.320 where: short stacking energy: -75.786 Base-Backbone interact. energy: -0.000 local terms energy: -72.284675 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -213.623225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.623225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.623225 (E_RNA) where: Base-Base interactions energy: -139.756 where: short stacking energy: -67.893 Base-Backbone interact. energy: 1.240 local terms energy: -75.107353 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -19.816 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -185.246404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.246404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.246404 (E_RNA) where: Base-Base interactions energy: -115.732 where: short stacking energy: -57.730 Base-Backbone interact. energy: 0.440 local terms energy: -69.954474 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -158.100049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.100049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.100049 (E_RNA) where: Base-Base interactions energy: -93.614 where: short stacking energy: -64.288 Base-Backbone interact. energy: -0.233 local terms energy: -64.253359 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -14.682 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: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -149.193996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.193996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.193996 (E_RNA) where: Base-Base interactions energy: -93.940 where: short stacking energy: -51.235 Base-Backbone interact. energy: -0.113 local terms energy: -55.141129 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -2.670 tors. eta vs tors. theta energy: -11.484 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: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -149.460511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.460511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.460511 (E_RNA) where: Base-Base interactions energy: -87.167 where: short stacking energy: -49.226 Base-Backbone interact. energy: 0.353 local terms energy: -62.646486 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -80.851684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.851684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.851684 (E_RNA) where: Base-Base interactions energy: -27.335 where: short stacking energy: -26.685 Base-Backbone interact. energy: -0.160 local terms energy: -53.356133 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -77.332678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.332678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.332678 (E_RNA) where: Base-Base interactions energy: -32.341 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.084 local terms energy: -44.907157 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -9.103 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -82.142015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.142015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.142015 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.567 local terms energy: -50.471813 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -223.770326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.770326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.770326 (E_RNA) where: Base-Base interactions energy: -149.110 where: short stacking energy: -73.347 Base-Backbone interact. energy: 0.430 local terms energy: -75.090531 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -213.234512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.234512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.234512 (E_RNA) where: Base-Base interactions energy: -143.864 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.058 local terms energy: -69.311878 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -11.892 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: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -201.552990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.552990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.552990 (E_RNA) where: Base-Base interactions energy: -140.451 where: short stacking energy: -50.649 Base-Backbone interact. energy: 0.652 local terms energy: -61.753473 where: bonds (distance) C4'-P energy: -8.754 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -182.081916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.081916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.081916 (E_RNA) where: Base-Base interactions energy: -115.841 where: short stacking energy: -51.549 Base-Backbone interact. energy: -0.011 local terms energy: -66.230459 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -160.004326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.004326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.004326 (E_RNA) where: Base-Base interactions energy: -93.351 where: short stacking energy: -55.151 Base-Backbone interact. energy: 0.430 local terms energy: -67.084137 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -134.208346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.208346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.208346 (E_RNA) where: Base-Base interactions energy: -77.969 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.016 local terms energy: -56.224095 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -151.523857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.523857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.523857 (E_RNA) where: Base-Base interactions energy: -87.525 where: short stacking energy: -52.764 Base-Backbone interact. energy: 2.844 local terms energy: -66.842627 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -13.688 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: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -98.997866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.997866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.997866 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -36.804 Base-Backbone interact. energy: -0.190 local terms energy: -46.801982 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -9.263 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -104.910042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.910042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.910042 (E_RNA) where: Base-Base interactions energy: -57.295 where: short stacking energy: -35.257 Base-Backbone interact. energy: -0.082 local terms energy: -47.533355 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -71.036682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.036682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.036682 (E_RNA) where: Base-Base interactions energy: -22.808 where: short stacking energy: -22.808 Base-Backbone interact. energy: -0.272 local terms energy: -47.957029 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 1.377 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -218.018308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.018308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.018308 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -65.870 Base-Backbone interact. energy: -0.085 local terms energy: -80.392807 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -17.925 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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -220.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.790985 (E_RNA) where: Base-Base interactions energy: -148.888 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.533 local terms energy: -71.369963 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -203.083340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.083340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.083340 (E_RNA) where: Base-Base interactions energy: -141.773 where: short stacking energy: -50.231 Base-Backbone interact. energy: 1.117 local terms energy: -62.427754 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -15.840 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -161.657713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.657713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.657713 (E_RNA) where: Base-Base interactions energy: -93.978 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.077 local terms energy: -67.602549 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -190.316903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.316903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.316903 (E_RNA) where: Base-Base interactions energy: -130.518 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.259 local terms energy: -59.539492 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -10.514 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -163.360662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.360662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.360662 (E_RNA) where: Base-Base interactions energy: -93.073 where: short stacking energy: -54.505 Base-Backbone interact. energy: -0.088 local terms energy: -70.199933 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -144.021085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.021085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.021085 (E_RNA) where: Base-Base interactions energy: -87.005 where: short stacking energy: -45.769 Base-Backbone interact. energy: -0.030 local terms energy: -56.986868 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -11.179 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: 491 Temperature: 1.250000 Total energy: -100.024313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.024313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.024313 (E_RNA) where: Base-Base interactions energy: -40.075 where: short stacking energy: -39.738 Base-Backbone interact. energy: -0.042 local terms energy: -59.907204 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -5.543 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -95.500726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.500726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.500726 (E_RNA) where: Base-Base interactions energy: -43.902 where: short stacking energy: -27.258 Base-Backbone interact. energy: -0.282 local terms energy: -51.316561 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -83.209949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.209949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.209949 (E_RNA) where: Base-Base interactions energy: -31.104 where: short stacking energy: -17.283 Base-Backbone interact. energy: -0.651 local terms energy: -51.455234 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -2.808 tors. eta vs tors. theta energy: -0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -225.623132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.623132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.623132 (E_RNA) where: Base-Base interactions energy: -146.887 where: short stacking energy: -67.872 Base-Backbone interact. energy: -0.008 local terms energy: -78.728072 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -18.110 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: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -215.986367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.986367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.986367 (E_RNA) where: Base-Base interactions energy: -142.501 where: short stacking energy: -67.963 Base-Backbone interact. energy: -0.002 local terms energy: -73.484035 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -20.573 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: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -206.996395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.996395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.996395 (E_RNA) where: Base-Base interactions energy: -136.254 where: short stacking energy: -53.569 Base-Backbone interact. energy: 2.496 local terms energy: -73.239059 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -186.650592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.650592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.650592 (E_RNA) where: Base-Base interactions energy: -118.720 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.085 local terms energy: -67.845476 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -183.665175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.665175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.665175 (E_RNA) where: Base-Base interactions energy: -120.392 where: short stacking energy: -43.744 Base-Backbone interact. energy: -0.366 local terms energy: -62.907820 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -11.581 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: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -137.997042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.997042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.997042 (E_RNA) where: Base-Base interactions energy: -93.265 where: short stacking energy: -42.962 Base-Backbone interact. energy: -0.200 local terms energy: -44.532591 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -1.787 tors. eta vs tors. theta energy: -5.538 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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -153.354792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.354792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.354792 (E_RNA) where: Base-Base interactions energy: -88.923 where: short stacking energy: -49.851 Base-Backbone interact. energy: -0.326 local terms energy: -64.105824 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -97.843567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.843567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.843567 (E_RNA) where: Base-Base interactions energy: -34.748 where: short stacking energy: -34.748 Base-Backbone interact. energy: -0.071 local terms energy: -63.024399 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -85.889346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.889346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.889346 (E_RNA) where: Base-Base interactions energy: -30.744 where: short stacking energy: -30.744 Base-Backbone interact. energy: 1.158 local terms energy: -56.303190 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -79.318252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.318252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.318252 (E_RNA) where: Base-Base interactions energy: -38.760 where: short stacking energy: -28.594 Base-Backbone interact. energy: -0.278 local terms energy: -40.280829 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -216.514475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.514475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.514475 (E_RNA) where: Base-Base interactions energy: -138.518 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.001 local terms energy: -77.995451 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.613 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: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -212.935305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.935305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.935305 (E_RNA) where: Base-Base interactions energy: -147.098 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.006 local terms energy: -65.831862 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -11.136 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -15.016 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -212.291062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291062 (E_RNA) where: Base-Base interactions energy: -136.731 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.122 local terms energy: -75.438208 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -186.491114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.491114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.491114 (E_RNA) where: Base-Base interactions energy: -126.010 where: short stacking energy: -62.853 Base-Backbone interact. energy: -1.773 local terms energy: -58.707941 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -195.109999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.109999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109999 (E_RNA) where: Base-Base interactions energy: -132.193 where: short stacking energy: -45.881 Base-Backbone interact. energy: -0.907 local terms energy: -62.009804 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -8.817 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -149.401749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.401749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.401749 (E_RNA) where: Base-Base interactions energy: -87.229 where: short stacking energy: -44.529 Base-Backbone interact. energy: -0.361 local terms energy: -61.811754 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -139.680076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.680076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.680076 (E_RNA) where: Base-Base interactions energy: -78.858 where: short stacking energy: -36.581 Base-Backbone interact. energy: -0.751 local terms energy: -60.071823 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -2.736 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: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -114.133443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.133443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.133443 (E_RNA) where: Base-Base interactions energy: -62.620 where: short stacking energy: -52.228 Base-Backbone interact. energy: 1.497 local terms energy: -53.010835 where: bonds (distance) C4'-P energy: -6.432 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -4.055 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -101.480385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.480385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.480385 (E_RNA) where: Base-Base interactions energy: -48.970 where: short stacking energy: -36.294 Base-Backbone interact. energy: 0.370 local terms energy: -52.880227 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -5.671 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -77.416767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.416767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.416767 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -36.098 Base-Backbone interact. energy: 0.590 local terms energy: -36.130483 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -4.557 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -210.015880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.015880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.015880 (E_RNA) where: Base-Base interactions energy: -141.050 where: short stacking energy: -59.465 Base-Backbone interact. energy: 1.658 local terms energy: -70.623933 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -219.336521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.336521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.336521 (E_RNA) where: Base-Base interactions energy: -139.546 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.002 local terms energy: -79.788520 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -215.255779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.255779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.255779 (E_RNA) where: Base-Base interactions energy: -141.827 where: short stacking energy: -66.519 Base-Backbone interact. energy: -0.007 local terms energy: -73.422050 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -172.247351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.247351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.247351 (E_RNA) where: Base-Base interactions energy: -110.060 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.831 local terms energy: -61.356923 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -154.045844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.045844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.045844 (E_RNA) where: Base-Base interactions energy: -86.008 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.138 local terms energy: -67.900718 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -163.501713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.501713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.501713 (E_RNA) where: Base-Base interactions energy: -104.706 where: short stacking energy: -32.963 Base-Backbone interact. energy: 0.498 local terms energy: -59.293461 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -141.777294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.777294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.777294 (E_RNA) where: Base-Base interactions energy: -75.823 where: short stacking energy: -48.078 Base-Backbone interact. energy: -0.107 local terms energy: -65.847249 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -13.118 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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -93.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.894913 (E_RNA) where: Base-Base interactions energy: -41.200 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.243 local terms energy: -52.451684 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -81.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.435451 (E_RNA) where: Base-Base interactions energy: -39.146 where: short stacking energy: -20.222 Base-Backbone interact. energy: -0.213 local terms energy: -42.076758 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -9.721 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: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -75.216630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.216630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.216630 (E_RNA) where: Base-Base interactions energy: -28.294 where: short stacking energy: -28.294 Base-Backbone interact. energy: -0.452 local terms energy: -46.470045 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -2.444 tors. eta vs tors. theta energy: -3.477 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -218.378990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.378990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.378990 (E_RNA) where: Base-Base interactions energy: -143.708 where: short stacking energy: -65.908 Base-Backbone interact. energy: 1.785 local terms energy: -76.455731 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -18.726 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: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -220.369984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.369984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.369984 (E_RNA) where: Base-Base interactions energy: -149.480 where: short stacking energy: -62.928 Base-Backbone interact. energy: -0.735 local terms energy: -70.154144 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -222.282560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.282560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.282560 (E_RNA) where: Base-Base interactions energy: -148.353 where: short stacking energy: -71.728 Base-Backbone interact. energy: -0.406 local terms energy: -73.523596 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -171.753802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.753802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.753802 (E_RNA) where: Base-Base interactions energy: -110.105 where: short stacking energy: -51.131 Base-Backbone interact. energy: -1.561 local terms energy: -60.087824 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -7.890 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -155.849403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.849403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.849403 (E_RNA) where: Base-Base interactions energy: -94.552 where: short stacking energy: -64.255 Base-Backbone interact. energy: -0.027 local terms energy: -61.269513 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -17.168 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: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -146.587672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.587672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.587672 (E_RNA) where: Base-Base interactions energy: -85.191 where: short stacking energy: -48.114 Base-Backbone interact. energy: -0.141 local terms energy: -61.255967 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -10.157 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: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -195.300582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.300582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.300582 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.006 local terms energy: -67.100190 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -89.841572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.841572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.841572 (E_RNA) where: Base-Base interactions energy: -37.211 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.000 local terms energy: -52.629770 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -8.573 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -87.114055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.114055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.114055 (E_RNA) where: Base-Base interactions energy: -31.440 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.132 local terms energy: -55.542679 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -6.236 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: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -75.259186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.259186 (E_RNA) where: Base-Base interactions energy: -27.732 where: short stacking energy: -25.694 Base-Backbone interact. energy: -0.093 local terms energy: -47.434290 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -0.552 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -219.027994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.027994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.027994 (E_RNA) where: Base-Base interactions energy: -143.056 where: short stacking energy: -67.068 Base-Backbone interact. energy: 1.200 local terms energy: -77.171239 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -19.004 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: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -216.452984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.452984 (E_RNA) where: Base-Base interactions energy: -145.464 where: short stacking energy: -63.151 Base-Backbone interact. energy: 0.077 local terms energy: -71.066642 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -17.667 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: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -219.291233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.291233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.291233 (E_RNA) where: Base-Base interactions energy: -145.045 where: short stacking energy: -72.144 Base-Backbone interact. energy: -0.011 local terms energy: -74.235104 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -185.820733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.820733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.820733 (E_RNA) where: Base-Base interactions energy: -124.211 where: short stacking energy: -67.073 Base-Backbone interact. energy: -0.053 local terms energy: -61.556695 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -7.927 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: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -153.691820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.691820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.691820 (E_RNA) where: Base-Base interactions energy: -85.329 where: short stacking energy: -54.275 Base-Backbone interact. energy: 0.032 local terms energy: -68.394882 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -150.653093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.653093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.653093 (E_RNA) where: Base-Base interactions energy: -92.432 where: short stacking energy: -55.496 Base-Backbone interact. energy: -1.187 local terms energy: -57.033895 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -12.293 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: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -194.553693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.553693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.553693 (E_RNA) where: Base-Base interactions energy: -128.734 where: short stacking energy: -60.952 Base-Backbone interact. energy: -0.043 local terms energy: -65.777011 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -97.844824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.844824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.844824 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -38.158 Base-Backbone interact. energy: -0.017 local terms energy: -59.669042 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -85.557741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.557741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.557741 (E_RNA) where: Base-Base interactions energy: -35.830 where: short stacking energy: -32.903 Base-Backbone interact. energy: -0.234 local terms energy: -49.494058 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -1.014 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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -109.737551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.737551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.737551 (E_RNA) where: Base-Base interactions energy: -57.052 where: short stacking energy: -32.456 Base-Backbone interact. energy: -1.033 local terms energy: -51.652652 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -217.395119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.395119 (E_RNA) where: Base-Base interactions energy: -143.712 where: short stacking energy: -64.386 Base-Backbone interact. energy: 0.086 local terms energy: -73.769497 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -17.731 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -224.028194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.028194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.028194 (E_RNA) where: Base-Base interactions energy: -148.566 where: short stacking energy: -75.040 Base-Backbone interact. energy: -0.427 local terms energy: -75.034444 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -221.896515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.896515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.896515 (E_RNA) where: Base-Base interactions energy: -147.387 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.008 local terms energy: -74.501408 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -193.484351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.484351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.484351 (E_RNA) where: Base-Base interactions energy: -123.585 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.098 local terms energy: -69.801456 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -156.059164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.059164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.059164 (E_RNA) where: Base-Base interactions energy: -106.403 where: short stacking energy: -45.521 Base-Backbone interact. energy: 0.193 local terms energy: -49.848728 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -7.101 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: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -195.663176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.663176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.663176 (E_RNA) where: Base-Base interactions energy: -130.426 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.095 local terms energy: -65.142422 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -11.893 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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -123.770586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.770586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.770586 (E_RNA) where: Base-Base interactions energy: -69.120 where: short stacking energy: -41.245 Base-Backbone interact. energy: 0.843 local terms energy: -55.494043 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -85.529588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.529588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.529588 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -31.622 Base-Backbone interact. energy: 0.586 local terms energy: -50.644059 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -10.962 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -131.506222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.506222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.506222 (E_RNA) where: Base-Base interactions energy: -75.022 where: short stacking energy: -33.184 Base-Backbone interact. energy: -0.083 local terms energy: -56.400828 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -10.212 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: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -74.715589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.715589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.715589 (E_RNA) where: Base-Base interactions energy: -26.999 where: short stacking energy: -22.771 Base-Backbone interact. energy: -0.997 local terms energy: -46.719213 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -5.869 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) out arg RESULTS//1/KAMV-70897d07_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -228.855097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.855097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.855097 (E_RNA) where: Base-Base interactions energy: -153.546 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.010 local terms energy: -75.299463 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -221.162819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.162819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.162819 (E_RNA) where: Base-Base interactions energy: -152.228 where: short stacking energy: -68.653 Base-Backbone interact. energy: 2.029 local terms energy: -70.963479 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -209.817683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.817683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.817683 (E_RNA) where: Base-Base interactions energy: -141.117 where: short stacking energy: -65.187 Base-Backbone interact. energy: -0.001 local terms energy: -68.699558 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -188.612382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.612382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.612382 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.373 local terms energy: -64.277401 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -195.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.552503 (E_RNA) where: Base-Base interactions energy: -132.235 where: short stacking energy: -53.000 Base-Backbone interact. energy: 1.033 local terms energy: -64.350455 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -13.411 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: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -148.859357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.859357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.859357 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -61.080 Base-Backbone interact. energy: 0.126 local terms energy: -54.128665 where: bonds (distance) C4'-P energy: -7.703 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -89.548988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.548988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.548988 (E_RNA) where: Base-Base interactions energy: -35.709 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.572 local terms energy: -53.268639 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -7.931 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: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -138.585324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.585324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.585324 (E_RNA) where: Base-Base interactions energy: -84.066 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.051 local terms energy: -54.468445 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -7.837 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: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -113.624480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.624480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.624480 (E_RNA) where: Base-Base interactions energy: -54.446 where: short stacking energy: -34.728 Base-Backbone interact. energy: -0.384 local terms energy: -58.794124 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -89.106476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.106476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.106476 (E_RNA) where: Base-Base interactions energy: -39.615 where: short stacking energy: -22.801 Base-Backbone interact. energy: -2.310 local terms energy: -47.181800 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -3.658 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -228.062050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.062050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.062050 (E_RNA) where: Base-Base interactions energy: -150.596 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.001 local terms energy: -77.465120 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -222.750232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.750232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.750232 (E_RNA) where: Base-Base interactions energy: -150.591 where: short stacking energy: -70.459 Base-Backbone interact. energy: 1.275 local terms energy: -73.434481 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -210.459577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.459577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.459577 (E_RNA) where: Base-Base interactions energy: -136.554 where: short stacking energy: -61.716 Base-Backbone interact. energy: -1.347 local terms energy: -72.558899 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -199.791790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.791790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.791790 (E_RNA) where: Base-Base interactions energy: -135.193 where: short stacking energy: -59.316 Base-Backbone interact. energy: 0.302 local terms energy: -64.901626 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -147.579620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.579620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.579620 (E_RNA) where: Base-Base interactions energy: -90.577 where: short stacking energy: -53.718 Base-Backbone interact. energy: 1.087 local terms energy: -58.089544 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -7.434 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: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -139.425705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.425705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.425705 (E_RNA) where: Base-Base interactions energy: -79.057 where: short stacking energy: -42.264 Base-Backbone interact. energy: 0.244 local terms energy: -60.612778 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -96.579920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.579920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.579920 (E_RNA) where: Base-Base interactions energy: -42.941 where: short stacking energy: -42.739 Base-Backbone interact. energy: 0.346 local terms energy: -53.984535 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -97.849822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.849822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.849822 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.002 local terms energy: -60.866594 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -116.317916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.317916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.317916 (E_RNA) where: Base-Base interactions energy: -67.699 where: short stacking energy: -37.042 Base-Backbone interact. energy: -0.095 local terms energy: -48.523860 where: bonds (distance) C4'-P energy: -4.336 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -85.247745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.247745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.247745 (E_RNA) where: Base-Base interactions energy: -37.296 where: short stacking energy: -25.854 Base-Backbone interact. energy: -0.503 local terms energy: -47.449157 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -5.767 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) DONE DONE DONE DONE DONE DONE