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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTR_siRNA_Guide-5aa4e99b/inputs/seq.fa: 1 curr_seq: _GUCCAGCAGCAUCACCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAGCAGCAUCACCUG 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 18 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: 95 n_atoms_counter: 95 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -68.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369804 (E_RNA) where: Base-Base interactions energy: -1.264 where: short stacking energy: -1.264 Base-Backbone interact. energy: -0.000 local terms energy: -67.105319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -121.764783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.764783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.764783 (E_RNA) where: Base-Base interactions energy: -59.917 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.003 local terms energy: -61.844507 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -15.031 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -112.858748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.858748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.858748 (E_RNA) where: Base-Base interactions energy: -50.189 where: short stacking energy: -44.008 Base-Backbone interact. energy: -0.001 local terms energy: -62.669060 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -8.036 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.918069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.918069 (E_RNA) where: Base-Base interactions energy: -57.580 where: short stacking energy: -46.452 Base-Backbone interact. energy: -0.017 local terms energy: -48.320889 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -6.070 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -10.478 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -101.015132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.015132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.015132 (E_RNA) where: Base-Base interactions energy: -43.754 where: short stacking energy: -43.754 Base-Backbone interact. energy: -0.026 local terms energy: -57.235212 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -95.205134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.205134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.205134 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -30.426 Base-Backbone interact. energy: -0.060 local terms energy: -47.956732 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -96.561256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.561256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.561256 (E_RNA) where: Base-Base interactions energy: -38.183 where: short stacking energy: -38.183 Base-Backbone interact. energy: -0.002 local terms energy: -58.376267 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -86.975050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.975050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.975050 (E_RNA) where: Base-Base interactions energy: -32.189 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.128 local terms energy: -54.657874 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -10.811 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -81.186783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.186783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.186783 (E_RNA) where: Base-Base interactions energy: -38.972 where: short stacking energy: -24.398 Base-Backbone interact. energy: -0.366 local terms energy: -41.848315 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -69.344309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.344309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.344309 (E_RNA) where: Base-Base interactions energy: -21.743 where: short stacking energy: -21.743 Base-Backbone interact. energy: 0.214 local terms energy: -47.814461 where: bonds (distance) C4'-P energy: -8.985 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -7.714 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -71.749819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.749819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.749819 (E_RNA) where: Base-Base interactions energy: -25.650 where: short stacking energy: -25.750 Base-Backbone interact. energy: 0.220 local terms energy: -46.319763 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -131.995638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.995638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.995638 (E_RNA) where: Base-Base interactions energy: -63.950 where: short stacking energy: -61.185 Base-Backbone interact. energy: -0.010 local terms energy: -68.035975 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -17.601 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -121.161447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.161447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.161447 (E_RNA) where: Base-Base interactions energy: -63.890 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.147 local terms energy: -57.125317 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -109.591880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.591880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.591880 (E_RNA) where: Base-Base interactions energy: -53.110 where: short stacking energy: -43.508 Base-Backbone interact. energy: -0.028 local terms energy: -56.453651 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -10.096 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -11.033 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -89.390893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.390893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.390893 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -32.331 Base-Backbone interact. energy: -0.106 local terms energy: -55.685224 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -9.066 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -92.592901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.592901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.592901 (E_RNA) where: Base-Base interactions energy: -42.642 where: short stacking energy: -27.462 Base-Backbone interact. energy: -0.129 local terms energy: -49.821813 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -7.684 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -78.206135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.206135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.206135 (E_RNA) where: Base-Base interactions energy: -34.338 where: short stacking energy: -32.634 Base-Backbone interact. energy: -0.117 local terms energy: -43.750241 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -10.153 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -92.747732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.747732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.747732 (E_RNA) where: Base-Base interactions energy: -44.596 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.275 local terms energy: -47.876763 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -5.121 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -82.812097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.812097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.812097 (E_RNA) where: Base-Base interactions energy: -33.221 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.343 local terms energy: -49.248769 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -9.088 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -71.397839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.397839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.397839 (E_RNA) where: Base-Base interactions energy: -19.766 where: short stacking energy: -17.835 Base-Backbone interact. energy: -0.014 local terms energy: -51.618401 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -63.356590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.356590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.356590 (E_RNA) where: Base-Base interactions energy: -31.710 where: short stacking energy: -18.632 Base-Backbone interact. energy: -0.153 local terms energy: -31.493851 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -5.670 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -139.608434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.608434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.608434 (E_RNA) where: Base-Base interactions energy: -77.573 where: short stacking energy: -49.332 Base-Backbone interact. energy: -0.089 local terms energy: -61.946335 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -163.410736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.410736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.410736 (E_RNA) where: Base-Base interactions energy: -99.074 where: short stacking energy: -48.909 Base-Backbone interact. energy: -0.315 local terms energy: -64.021965 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -10.813 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -106.242031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.242031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.242031 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -37.917 Base-Backbone interact. energy: -0.158 local terms energy: -64.007441 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -11.671 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -94.346150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.346150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.346150 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.206 local terms energy: -44.775525 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -7.718 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -10.660 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -96.987334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.987334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.987334 (E_RNA) where: Base-Base interactions energy: -45.776 where: short stacking energy: -34.242 Base-Backbone interact. energy: -0.022 local terms energy: -51.189435 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -8.505 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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -85.940347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.940347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.940347 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.207 local terms energy: -50.174314 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -8.309 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -94.097989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097989 (E_RNA) where: Base-Base interactions energy: -50.139 where: short stacking energy: -21.772 Base-Backbone interact. energy: -0.719 local terms energy: -43.239558 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -78.809328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.809328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.809328 (E_RNA) where: Base-Base interactions energy: -36.262 where: short stacking energy: -20.347 Base-Backbone interact. energy: -0.340 local terms energy: -42.207660 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -1.512 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -103.365209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.365209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.365209 (E_RNA) where: Base-Base interactions energy: -66.166 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.278 local terms energy: -36.921327 where: bonds (distance) C4'-P energy: -8.290 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: 1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -68.685890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.685890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.685890 (E_RNA) where: Base-Base interactions energy: -26.373 where: short stacking energy: -23.227 Base-Backbone interact. energy: -0.338 local terms energy: -41.975707 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -7.906 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -4.205 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -136.487758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.487758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.487758 (E_RNA) where: Base-Base interactions energy: -72.412 where: short stacking energy: -44.567 Base-Backbone interact. energy: -0.985 local terms energy: -63.090698 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -8.721 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: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -164.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.201081 (E_RNA) where: Base-Base interactions energy: -94.858 where: short stacking energy: -57.103 Base-Backbone interact. energy: -0.024 local terms energy: -69.319384 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -103.480058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.480058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480058 (E_RNA) where: Base-Base interactions energy: -47.601 where: short stacking energy: -47.601 Base-Backbone interact. energy: -0.052 local terms energy: -55.827461 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -9.122 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -101.519585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.519585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.519585 (E_RNA) where: Base-Base interactions energy: -43.739 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.235 local terms energy: -57.545144 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -95.515398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.515398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.515398 (E_RNA) where: Base-Base interactions energy: -40.083 where: short stacking energy: -39.732 Base-Backbone interact. energy: -0.417 local terms energy: -55.015941 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -110.870182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.870182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.870182 (E_RNA) where: Base-Base interactions energy: -71.257 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.492 local terms energy: -39.120852 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -1.126 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -100.632855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.632855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.632855 (E_RNA) where: Base-Base interactions energy: -41.324 where: short stacking energy: -41.324 Base-Backbone interact. energy: -0.110 local terms energy: -59.199275 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -14.373 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -75.130071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.130071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.130071 (E_RNA) where: Base-Base interactions energy: -31.206 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.002 local terms energy: -43.921693 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -7.203 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -71.690041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.690041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.690041 (E_RNA) where: Base-Base interactions energy: -27.467 where: short stacking energy: -16.720 Base-Backbone interact. energy: -0.516 local terms energy: -43.707139 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: 1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -74.843220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.843220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.843220 (E_RNA) where: Base-Base interactions energy: -32.579 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.172 local terms energy: -42.092623 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -3.957 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -168.707264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.707264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.707264 (E_RNA) where: Base-Base interactions energy: -103.265 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.021 local terms energy: -65.421542 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -109.216938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.216938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.216938 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -44.033 Base-Backbone interact. energy: -0.102 local terms energy: -54.993044 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -5.213 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -110.791654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.791654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.791654 (E_RNA) where: Base-Base interactions energy: -54.612 where: short stacking energy: -37.225 Base-Backbone interact. energy: -0.149 local terms energy: -56.030610 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -109.716940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.716940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.716940 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -40.532 Base-Backbone interact. energy: -0.140 local terms energy: -51.144788 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -134.268188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.268188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.268188 (E_RNA) where: Base-Base interactions energy: -77.481 where: short stacking energy: -47.945 Base-Backbone interact. energy: -0.020 local terms energy: -56.766716 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -93.129017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.129017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.129017 (E_RNA) where: Base-Base interactions energy: -48.972 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.282 local terms energy: -43.874730 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -9.819 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -2.180 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -69.908944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.908944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.908944 (E_RNA) where: Base-Base interactions energy: -27.482 where: short stacking energy: -23.920 Base-Backbone interact. energy: -0.143 local terms energy: -42.284664 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -75.442214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.442214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.442214 (E_RNA) where: Base-Base interactions energy: -23.034 where: short stacking energy: -22.742 Base-Backbone interact. energy: 0.217 local terms energy: -52.625713 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -59.564191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.564191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.564191 (E_RNA) where: Base-Base interactions energy: -18.372 where: short stacking energy: -16.932 Base-Backbone interact. energy: 0.316 local terms energy: -41.508427 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -0.418 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -92.235020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.235020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.235020 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -27.068 Base-Backbone interact. energy: -0.031 local terms energy: -43.367561 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -171.805183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.805183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.805183 (E_RNA) where: Base-Base interactions energy: -106.284 where: short stacking energy: -56.291 Base-Backbone interact. energy: -0.549 local terms energy: -64.972430 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -148.519824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.519824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.519824 (E_RNA) where: Base-Base interactions energy: -90.626 where: short stacking energy: -46.341 Base-Backbone interact. energy: -0.044 local terms energy: -57.849667 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -118.494577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.494577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.494577 (E_RNA) where: Base-Base interactions energy: -59.266 where: short stacking energy: -41.159 Base-Backbone interact. energy: -0.570 local terms energy: -58.658675 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -129.996906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.996906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.996906 (E_RNA) where: Base-Base interactions energy: -78.937 where: short stacking energy: -38.344 Base-Backbone interact. energy: -0.180 local terms energy: -50.880424 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -136.254755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.254755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.254755 (E_RNA) where: Base-Base interactions energy: -78.901 where: short stacking energy: -43.048 Base-Backbone interact. energy: -0.011 local terms energy: -57.342772 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -8.941 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -82.573176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.573176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.573176 (E_RNA) where: Base-Base interactions energy: -35.025 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.015 local terms energy: -47.532739 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -10.160 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -4.720 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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -84.343868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.343868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.343868 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.017 local terms energy: -42.742692 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -76.211486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.211486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.211486 (E_RNA) where: Base-Base interactions energy: -33.161 where: short stacking energy: -33.161 Base-Backbone interact. energy: -0.034 local terms energy: -43.016044 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -7.820 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -69.326001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.326001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.326001 (E_RNA) where: Base-Base interactions energy: -26.029 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.110 local terms energy: -43.187724 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -77.030320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.030320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.030320 (E_RNA) where: Base-Base interactions energy: -33.954 where: short stacking energy: -11.014 Base-Backbone interact. energy: -0.161 local terms energy: -42.915275 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -9.327 flat angles P-C4'-P energy: -9.684 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -171.341454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.341454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.341454 (E_RNA) where: Base-Base interactions energy: -97.335 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.046 local terms energy: -73.960632 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -157.353512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.353512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.353512 (E_RNA) where: Base-Base interactions energy: -98.945 where: short stacking energy: -56.985 Base-Backbone interact. energy: -0.076 local terms energy: -58.331810 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -150.876586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.876586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.876586 (E_RNA) where: Base-Base interactions energy: -93.934 where: short stacking energy: -36.770 Base-Backbone interact. energy: 0.486 local terms energy: -57.428258 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -8.097 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -103.111912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.111912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.111912 (E_RNA) where: Base-Base interactions energy: -57.427 where: short stacking energy: -29.792 Base-Backbone interact. energy: 1.867 local terms energy: -47.552479 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -9.241 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -6.620 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: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -148.148018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.148018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.148018 (E_RNA) where: Base-Base interactions energy: -93.229 where: short stacking energy: -49.638 Base-Backbone interact. energy: -0.173 local terms energy: -54.745665 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -7.377 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -15.230 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: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -84.491847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.491847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.491847 (E_RNA) where: Base-Base interactions energy: -36.206 where: short stacking energy: -36.206 Base-Backbone interact. energy: -0.103 local terms energy: -48.182575 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -11.031 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -98.200070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.200070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.200070 (E_RNA) where: Base-Base interactions energy: -51.939 where: short stacking energy: -31.418 Base-Backbone interact. energy: -0.296 local terms energy: -45.964847 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -81.881952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.881952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.881952 (E_RNA) where: Base-Base interactions energy: -42.435 where: short stacking energy: -33.037 Base-Backbone interact. energy: -0.088 local terms energy: -39.358992 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -2.966 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -7.989 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -78.683235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.683235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.683235 (E_RNA) where: Base-Base interactions energy: -33.202 where: short stacking energy: -22.597 Base-Backbone interact. energy: -0.166 local terms energy: -45.315233 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -69.696867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.696867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.696867 (E_RNA) where: Base-Base interactions energy: -22.719 where: short stacking energy: -22.608 Base-Backbone interact. energy: -0.264 local terms energy: -46.714087 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -5.311 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: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -175.613892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.613892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.613892 (E_RNA) where: Base-Base interactions energy: -108.497 where: short stacking energy: -50.754 Base-Backbone interact. energy: -0.060 local terms energy: -67.057360 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -161.814083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.814083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.814083 (E_RNA) where: Base-Base interactions energy: -102.082 where: short stacking energy: -41.164 Base-Backbone interact. energy: -0.562 local terms energy: -59.169300 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -8.769 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: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -142.926835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.926835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.926835 (E_RNA) where: Base-Base interactions energy: -87.585 where: short stacking energy: -50.311 Base-Backbone interact. energy: -0.027 local terms energy: -55.314284 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -152.200320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.200320 (E_RNA) where: Base-Base interactions energy: -98.120 where: short stacking energy: -41.814 Base-Backbone interact. energy: -0.206 local terms energy: -53.874191 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -11.930 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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -98.541660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.541660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.541660 (E_RNA) where: Base-Base interactions energy: -50.180 where: short stacking energy: -35.115 Base-Backbone interact. energy: -0.025 local terms energy: -48.336718 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -8.083 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -96.350532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.350532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.350532 (E_RNA) where: Base-Base interactions energy: -45.524 where: short stacking energy: -28.627 Base-Backbone interact. energy: -0.512 local terms energy: -50.314535 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -9.346 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -74.737749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.737749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.737749 (E_RNA) where: Base-Base interactions energy: -26.448 where: short stacking energy: -26.448 Base-Backbone interact. energy: -0.054 local terms energy: -48.235866 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -74.502373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.502373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.502373 (E_RNA) where: Base-Base interactions energy: -22.488 where: short stacking energy: -22.488 Base-Backbone interact. energy: 0.521 local terms energy: -52.536099 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -5.669 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: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -81.231674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.231674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.231674 (E_RNA) where: Base-Base interactions energy: -38.996 where: short stacking energy: -38.996 Base-Backbone interact. energy: -1.406 local terms energy: -40.829980 where: bonds (distance) C4'-P energy: -3.971 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -66.345278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.345278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.345278 (E_RNA) where: Base-Base interactions energy: -32.300 where: short stacking energy: -22.012 Base-Backbone interact. energy: -0.100 local terms energy: -33.945475 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -0.538 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -157.433088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.433088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.433088 (E_RNA) where: Base-Base interactions energy: -95.505 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.047 local terms energy: -61.881760 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -168.982733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.982733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.982733 (E_RNA) where: Base-Base interactions energy: -99.958 where: short stacking energy: -56.734 Base-Backbone interact. energy: -0.527 local terms energy: -68.497145 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -138.394736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.394736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.394736 (E_RNA) where: Base-Base interactions energy: -79.672 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.092 local terms energy: -58.630800 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -7.155 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -160.344685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.344685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.344685 (E_RNA) where: Base-Base interactions energy: -97.644 where: short stacking energy: -57.360 Base-Backbone interact. energy: -0.019 local terms energy: -62.681554 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -99.237837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.237837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.237837 (E_RNA) where: Base-Base interactions energy: -50.558 where: short stacking energy: -35.048 Base-Backbone interact. energy: -0.169 local terms energy: -48.510904 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -3.521 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: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -81.710864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.710864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.710864 (E_RNA) where: Base-Base interactions energy: -34.143 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.673 local terms energy: -46.894548 where: bonds (distance) C4'-P energy: -9.442 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -93.653098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.653098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.653098 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -38.461 Base-Backbone interact. energy: -0.001 local terms energy: -55.191184 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -77.711834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.711834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.711834 (E_RNA) where: Base-Base interactions energy: -31.371 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.118 local terms energy: -46.222302 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -66.875528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.875528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.875528 (E_RNA) where: Base-Base interactions energy: -22.957 where: short stacking energy: -20.471 Base-Backbone interact. energy: -0.301 local terms energy: -43.616910 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -9.152 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -68.142366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.142366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.142366 (E_RNA) where: Base-Base interactions energy: -22.901 where: short stacking energy: -22.901 Base-Backbone interact. energy: -0.111 local terms energy: -45.129924 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -168.143103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.143103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.143103 (E_RNA) where: Base-Base interactions energy: -100.120 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.044 local terms energy: -67.979503 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -165.066664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.066664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.066664 (E_RNA) where: Base-Base interactions energy: -100.839 where: short stacking energy: -55.770 Base-Backbone interact. energy: -0.052 local terms energy: -64.175559 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -16.726 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -135.918199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.918199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.918199 (E_RNA) where: Base-Base interactions energy: -75.386 where: short stacking energy: -40.507 Base-Backbone interact. energy: -0.303 local terms energy: -60.229508 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -155.601944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.601944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.601944 (E_RNA) where: Base-Base interactions energy: -92.561 where: short stacking energy: -44.806 Base-Backbone interact. energy: 0.367 local terms energy: -63.408332 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -91.033569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.033569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.033569 (E_RNA) where: Base-Base interactions energy: -44.948 where: short stacking energy: -33.936 Base-Backbone interact. energy: -0.051 local terms energy: -46.035362 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -108.366850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.366850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.366850 (E_RNA) where: Base-Base interactions energy: -54.687 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.482 local terms energy: -53.197538 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -81.533963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.533963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.533963 (E_RNA) where: Base-Base interactions energy: -32.430 where: short stacking energy: -31.310 Base-Backbone interact. energy: 0.674 local terms energy: -49.777553 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -80.231138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.231138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.231138 (E_RNA) where: Base-Base interactions energy: -31.482 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.047 local terms energy: -48.702188 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -64.140293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.140293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.140293 (E_RNA) where: Base-Base interactions energy: -19.888 where: short stacking energy: -19.888 Base-Backbone interact. energy: -0.152 local terms energy: -44.100800 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: -1.302 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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -68.118306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.118306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.118306 (E_RNA) where: Base-Base interactions energy: -24.767 where: short stacking energy: -24.767 Base-Backbone interact. energy: -0.095 local terms energy: -43.255702 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -168.400334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.400334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.400334 (E_RNA) where: Base-Base interactions energy: -102.597 where: short stacking energy: -59.580 Base-Backbone interact. energy: -0.020 local terms energy: -65.783119 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -10.685 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -176.100116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.100116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.100116 (E_RNA) where: Base-Base interactions energy: -101.577 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.107 local terms energy: -74.415571 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -154.115885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.115885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.115885 (E_RNA) where: Base-Base interactions energy: -95.121 where: short stacking energy: -50.475 Base-Backbone interact. energy: -0.032 local terms energy: -58.962355 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -12.385 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: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -139.644780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.644780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.644780 (E_RNA) where: Base-Base interactions energy: -92.633 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.135 local terms energy: -46.876754 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -7.281 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -102.418622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.418622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.418622 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.307 local terms energy: -44.931767 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -83.256134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.256134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.256134 (E_RNA) where: Base-Base interactions energy: -39.834 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.351 local terms energy: -43.071245 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -3.908 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -81.084086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.084086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.084086 (E_RNA) where: Base-Base interactions energy: -27.024 where: short stacking energy: -22.187 Base-Backbone interact. energy: -0.585 local terms energy: -53.474156 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -8.374 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -66.700789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.700789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.700789 (E_RNA) where: Base-Base interactions energy: -30.605 where: short stacking energy: -9.510 Base-Backbone interact. energy: 0.363 local terms energy: -36.458931 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -79.497258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.497258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.497258 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -21.680 Base-Backbone interact. energy: -0.174 local terms energy: -47.310022 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -71.039098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.039098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.039098 (E_RNA) where: Base-Base interactions energy: -24.234 where: short stacking energy: -24.234 Base-Backbone interact. energy: -0.358 local terms energy: -46.447257 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -10.148 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -7.904 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -161.665919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.665919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.665919 (E_RNA) where: Base-Base interactions energy: -96.562 where: short stacking energy: -57.434 Base-Backbone interact. energy: -0.041 local terms energy: -65.062972 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -9.798 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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -166.579720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.579720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.579720 (E_RNA) where: Base-Base interactions energy: -106.978 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.083 local terms energy: -59.518572 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -8.241 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -143.609625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.609625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.609625 (E_RNA) where: Base-Base interactions energy: -88.648 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.075 local terms energy: -54.886646 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -141.579251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.579251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.579251 (E_RNA) where: Base-Base interactions energy: -89.665 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.207 local terms energy: -51.707540 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -5.129 flat angles P-C4'-P energy: -9.616 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -107.865388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.865388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.865388 (E_RNA) where: Base-Base interactions energy: -62.657 where: short stacking energy: -41.281 Base-Backbone interact. energy: -0.026 local terms energy: -45.181466 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -7.035 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -96.082437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.082437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.082437 (E_RNA) where: Base-Base interactions energy: -54.683 where: short stacking energy: -42.269 Base-Backbone interact. energy: 0.742 local terms energy: -42.141263 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -5.102 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -94.084827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.084827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.084827 (E_RNA) where: Base-Base interactions energy: -36.467 where: short stacking energy: -32.131 Base-Backbone interact. energy: -0.130 local terms energy: -57.487356 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -8.390 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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -74.310390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.310390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.310390 (E_RNA) where: Base-Base interactions energy: -41.218 where: short stacking energy: -24.134 Base-Backbone interact. energy: -0.162 local terms energy: -32.930566 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -6.955 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: 0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -76.717467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.717467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.717467 (E_RNA) where: Base-Base interactions energy: -34.011 where: short stacking energy: -22.201 Base-Backbone interact. energy: -0.666 local terms energy: -42.040017 where: bonds (distance) C4'-P energy: -7.748 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -0.882 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -65.749599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.749599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.749599 (E_RNA) where: Base-Base interactions energy: -27.308 where: short stacking energy: -25.887 Base-Backbone interact. energy: -0.183 local terms energy: -38.258561 where: bonds (distance) C4'-P energy: -6.833 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: 1.658 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -174.361368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.361368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.361368 (E_RNA) where: Base-Base interactions energy: -103.097 where: short stacking energy: -59.831 Base-Backbone interact. energy: -0.282 local terms energy: -70.983073 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -163.787366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.787366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.787366 (E_RNA) where: Base-Base interactions energy: -101.116 where: short stacking energy: -60.470 Base-Backbone interact. energy: -0.001 local terms energy: -62.670259 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -132.975379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.975379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.975379 (E_RNA) where: Base-Base interactions energy: -77.524 where: short stacking energy: -45.771 Base-Backbone interact. energy: -0.147 local terms energy: -55.304231 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -9.412 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -159.199882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.199882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.199882 (E_RNA) where: Base-Base interactions energy: -95.429 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.003 local terms energy: -63.768324 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -88.437443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.437443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.437443 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.004 local terms energy: -55.561369 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -107.483898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.483898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.483898 (E_RNA) where: Base-Base interactions energy: -57.383 where: short stacking energy: -28.410 Base-Backbone interact. energy: -0.097 local terms energy: -50.003774 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -81.971104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.971104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.971104 (E_RNA) where: Base-Base interactions energy: -31.740 where: short stacking energy: -29.609 Base-Backbone interact. energy: -0.126 local terms energy: -50.105446 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -9.118 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: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -103.599157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.599157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.599157 (E_RNA) where: Base-Base interactions energy: -57.161 where: short stacking energy: -27.797 Base-Backbone interact. energy: -0.361 local terms energy: -46.077680 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -75.951615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.951615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.951615 (E_RNA) where: Base-Base interactions energy: -29.070 where: short stacking energy: -18.388 Base-Backbone interact. energy: -0.260 local terms energy: -46.621656 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -68.448970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.448970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.448970 (E_RNA) where: Base-Base interactions energy: -30.006 where: short stacking energy: -30.006 Base-Backbone interact. energy: -0.060 local terms energy: -38.383370 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -9.012 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -164.625870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.625870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.625870 (E_RNA) where: Base-Base interactions energy: -100.728 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.480 local terms energy: -63.418588 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -160.383012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.383012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.383012 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.005 local terms energy: -53.764067 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -145.860292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.860292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.860292 (E_RNA) where: Base-Base interactions energy: -90.204 where: short stacking energy: -45.977 Base-Backbone interact. energy: -0.916 local terms energy: -54.740339 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -154.699059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.699059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.699059 (E_RNA) where: Base-Base interactions energy: -89.147 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.106 local terms energy: -65.445564 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -82.718162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.718162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.718162 (E_RNA) where: Base-Base interactions energy: -36.580 where: short stacking energy: -28.525 Base-Backbone interact. energy: -0.328 local terms energy: -45.809924 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.779655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.779655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.779655 (E_RNA) where: Base-Base interactions energy: -50.222 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.667 local terms energy: -50.890695 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -5.641 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: 15 Temperature: 1.200000 Total energy: -83.610501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.610501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.610501 (E_RNA) where: Base-Base interactions energy: -40.574 where: short stacking energy: -36.867 Base-Backbone interact. energy: -0.033 local terms energy: -43.004052 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -73.362139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.362139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.362139 (E_RNA) where: Base-Base interactions energy: -25.346 where: short stacking energy: -23.418 Base-Backbone interact. energy: -0.046 local terms energy: -47.970210 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -66.909330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.909330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.909330 (E_RNA) where: Base-Base interactions energy: -27.749 where: short stacking energy: -27.749 Base-Backbone interact. energy: 1.599 local terms energy: -40.759059 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -10.204 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -66.439738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.439738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.439738 (E_RNA) where: Base-Base interactions energy: -20.199 where: short stacking energy: -20.199 Base-Backbone interact. energy: -1.004 local terms energy: -45.237681 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -10.756 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -165.565981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.565981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.565981 (E_RNA) where: Base-Base interactions energy: -109.665 where: short stacking energy: -38.039 Base-Backbone interact. energy: 0.447 local terms energy: -56.347860 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -5.016 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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -167.087909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.087909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.087909 (E_RNA) where: Base-Base interactions energy: -102.914 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.040 local terms energy: -64.134145 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -5.889 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -153.489386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.489386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.489386 (E_RNA) where: Base-Base interactions energy: -93.522 where: short stacking energy: -52.617 Base-Backbone interact. energy: 0.348 local terms energy: -60.315464 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -140.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.567934 (E_RNA) where: Base-Base interactions energy: -81.438 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.185 local terms energy: -58.945344 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -82.987463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.987463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.987463 (E_RNA) where: Base-Base interactions energy: -27.635 where: short stacking energy: -26.752 Base-Backbone interact. energy: -0.409 local terms energy: -54.943237 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -84.071506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.071506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.071506 (E_RNA) where: Base-Base interactions energy: -36.405 where: short stacking energy: -32.985 Base-Backbone interact. energy: -0.004 local terms energy: -47.662361 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -85.341122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.341122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.341122 (E_RNA) where: Base-Base interactions energy: -39.139 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.121 local terms energy: -46.081218 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -75.098125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.098125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.098125 (E_RNA) where: Base-Base interactions energy: -29.143 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.010 local terms energy: -45.945397 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -9.304 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -97.303199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.303199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.303199 (E_RNA) where: Base-Base interactions energy: -49.601 where: short stacking energy: -28.062 Base-Backbone interact. energy: 0.263 local terms energy: -47.965817 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -6.197 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -9.510 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: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -76.886540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.886540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.886540 (E_RNA) where: Base-Base interactions energy: -38.334 where: short stacking energy: -20.101 Base-Backbone interact. energy: -0.091 local terms energy: -38.462235 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -4.588 flat angles P-C4'-P energy: -10.241 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -150.254986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.254986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.254986 (E_RNA) where: Base-Base interactions energy: -101.255 where: short stacking energy: -45.005 Base-Backbone interact. energy: -0.289 local terms energy: -48.711104 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -11.646 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -170.488720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.488720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.488720 (E_RNA) where: Base-Base interactions energy: -99.449 where: short stacking energy: -59.249 Base-Backbone interact. energy: -0.602 local terms energy: -70.438288 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -163.278501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.278501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.278501 (E_RNA) where: Base-Base interactions energy: -99.989 where: short stacking energy: -50.403 Base-Backbone interact. energy: -0.111 local terms energy: -63.178660 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -13.568 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: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -129.508230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.508230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.508230 (E_RNA) where: Base-Base interactions energy: -65.457 where: short stacking energy: -41.750 Base-Backbone interact. energy: 0.023 local terms energy: -64.075127 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -86.112967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.112967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.112967 (E_RNA) where: Base-Base interactions energy: -39.882 where: short stacking energy: -25.924 Base-Backbone interact. energy: 0.386 local terms energy: -46.617084 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -3.808 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -82.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.151198 (E_RNA) where: Base-Base interactions energy: -32.019 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.061 local terms energy: -50.070916 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -8.149 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -82.481214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.481214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.481214 (E_RNA) where: Base-Base interactions energy: -37.412 where: short stacking energy: -24.569 Base-Backbone interact. energy: -0.369 local terms energy: -44.700229 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -9.428 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -83.265993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.265993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.265993 (E_RNA) where: Base-Base interactions energy: -37.038 where: short stacking energy: -34.527 Base-Backbone interact. energy: -0.903 local terms energy: -45.324852 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -81.108232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.108232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.108232 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -32.002 Base-Backbone interact. energy: -0.126 local terms energy: -47.274253 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -6.625 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: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -65.987886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.987886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.987886 (E_RNA) where: Base-Base interactions energy: -23.328 where: short stacking energy: -22.958 Base-Backbone interact. energy: -0.172 local terms energy: -42.487702 where: bonds (distance) C4'-P energy: -9.823 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -9.818 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -171.824668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.824668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.824668 (E_RNA) where: Base-Base interactions energy: -105.825 where: short stacking energy: -57.293 Base-Backbone interact. energy: -0.562 local terms energy: -65.438336 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -166.417127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.417127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.417127 (E_RNA) where: Base-Base interactions energy: -110.843 where: short stacking energy: -41.689 Base-Backbone interact. energy: 0.076 local terms energy: -55.650200 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -8.174 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -129.164205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.164205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.164205 (E_RNA) where: Base-Base interactions energy: -74.921 where: short stacking energy: -50.696 Base-Backbone interact. energy: -0.003 local terms energy: -54.239752 where: bonds (distance) C4'-P energy: -7.172 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -172.491544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.491544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.491544 (E_RNA) where: Base-Base interactions energy: -116.412 where: short stacking energy: -49.387 Base-Backbone interact. energy: 0.115 local terms energy: -56.194185 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -95.345079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.345079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.345079 (E_RNA) where: Base-Base interactions energy: -41.411 where: short stacking energy: -29.889 Base-Backbone interact. energy: -0.997 local terms energy: -52.937831 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -76.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.860048 (E_RNA) where: Base-Base interactions energy: -30.813 where: short stacking energy: -26.723 Base-Backbone interact. energy: -0.183 local terms energy: -45.864174 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -86.080801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.080801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.080801 (E_RNA) where: Base-Base interactions energy: -32.846 where: short stacking energy: -32.846 Base-Backbone interact. energy: -0.594 local terms energy: -52.640917 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -82.396828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.396828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.396828 (E_RNA) where: Base-Base interactions energy: -30.652 where: short stacking energy: -30.515 Base-Backbone interact. energy: -0.167 local terms energy: -51.578341 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -65.809382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.809382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.809382 (E_RNA) where: Base-Base interactions energy: -18.283 where: short stacking energy: -14.463 Base-Backbone interact. energy: -0.207 local terms energy: -47.319068 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -67.864821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.864821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.864821 (E_RNA) where: Base-Base interactions energy: -26.208 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.021 local terms energy: -41.635372 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -7.940 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -170.506227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.506227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.506227 (E_RNA) where: Base-Base interactions energy: -101.776 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.767 local terms energy: -67.963772 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -19.844 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -179.274616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.274616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.274616 (E_RNA) where: Base-Base interactions energy: -112.776 where: short stacking energy: -55.678 Base-Backbone interact. energy: -0.425 local terms energy: -66.073055 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -9.740 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -125.296394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.296394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.296394 (E_RNA) where: Base-Base interactions energy: -62.955 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.001 local terms energy: -62.340702 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -169.429343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.429343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.429343 (E_RNA) where: Base-Base interactions energy: -111.748 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.232 local terms energy: -57.449068 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -98.542162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.542162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.542162 (E_RNA) where: Base-Base interactions energy: -47.919 where: short stacking energy: -41.571 Base-Backbone interact. energy: -0.099 local terms energy: -50.523802 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -7.083 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -88.560943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.560943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.560943 (E_RNA) where: Base-Base interactions energy: -36.601 where: short stacking energy: -28.857 Base-Backbone interact. energy: -0.009 local terms energy: -51.951406 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -86.965092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.965092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.965092 (E_RNA) where: Base-Base interactions energy: -37.047 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.120 local terms energy: -49.797815 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -3.030 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -75.750578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.750578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.750578 (E_RNA) where: Base-Base interactions energy: -23.847 where: short stacking energy: -23.847 Base-Backbone interact. energy: -0.036 local terms energy: -51.867998 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -10.151 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -69.067597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.067597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.067597 (E_RNA) where: Base-Base interactions energy: -24.306 where: short stacking energy: -24.306 Base-Backbone interact. energy: -0.004 local terms energy: -44.758168 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -73.180752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.180752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.180752 (E_RNA) where: Base-Base interactions energy: -37.736 where: short stacking energy: -30.591 Base-Backbone interact. energy: -0.116 local terms energy: -35.328328 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -5.148 flat angles P-C4'-P energy: -3.515 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -185.528502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.528502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.528502 (E_RNA) where: Base-Base interactions energy: -119.669 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.235 local terms energy: -65.624517 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -165.267906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.267906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.267906 (E_RNA) where: Base-Base interactions energy: -100.894 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.010 local terms energy: -64.363738 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -9.426 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -156.424645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.424645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.424645 (E_RNA) where: Base-Base interactions energy: -96.043 where: short stacking energy: -54.269 Base-Backbone interact. energy: 0.049 local terms energy: -60.430115 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -7.561 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -114.175036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.175036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.175036 (E_RNA) where: Base-Base interactions energy: -58.121 where: short stacking energy: -37.293 Base-Backbone interact. energy: -0.194 local terms energy: -55.860981 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -12.275 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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -104.966173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.966173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.966173 (E_RNA) where: Base-Base interactions energy: -55.033 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.225 local terms energy: -49.708804 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -93.085729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.085729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.085729 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -32.629 Base-Backbone interact. energy: -0.003 local terms energy: -44.519853 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -2.449 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -83.986058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.986058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.986058 (E_RNA) where: Base-Base interactions energy: -36.415 where: short stacking energy: -36.056 Base-Backbone interact. energy: 0.448 local terms energy: -48.018451 where: bonds (distance) C4'-P energy: -8.990 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -9.057 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -76.134775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.134775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.134775 (E_RNA) where: Base-Base interactions energy: -29.397 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.291 local terms energy: -46.447244 where: bonds (distance) C4'-P energy: -7.909 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -67.567941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.567941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.567941 (E_RNA) where: Base-Base interactions energy: -33.815 where: short stacking energy: -25.498 Base-Backbone interact. energy: -0.014 local terms energy: -33.738584 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -8.945 flat angles C4'-P-C4' energy: -4.631 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -63.127416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.127416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.127416 (E_RNA) where: Base-Base interactions energy: -20.618 where: short stacking energy: -20.618 Base-Backbone interact. energy: -0.009 local terms energy: -42.499705 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -3.732 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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -190.973305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.973305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.973305 (E_RNA) where: Base-Base interactions energy: -126.003 where: short stacking energy: -51.996 Base-Backbone interact. energy: 0.127 local terms energy: -65.097774 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -166.745068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.745068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.745068 (E_RNA) where: Base-Base interactions energy: -103.051 where: short stacking energy: -60.185 Base-Backbone interact. energy: -0.054 local terms energy: -63.640283 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -156.459749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.459749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.459749 (E_RNA) where: Base-Base interactions energy: -109.042 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.183 local terms energy: -47.234502 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -131.085671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.085671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.085671 (E_RNA) where: Base-Base interactions energy: -74.951 where: short stacking energy: -39.831 Base-Backbone interact. energy: -0.045 local terms energy: -56.089121 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -112.496458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.496458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.496458 (E_RNA) where: Base-Base interactions energy: -62.899 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.055 local terms energy: -49.542356 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -96.752185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.752185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.752185 (E_RNA) where: Base-Base interactions energy: -49.548 where: short stacking energy: -37.607 Base-Backbone interact. energy: -0.094 local terms energy: -47.109731 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -92.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.687014 (E_RNA) where: Base-Base interactions energy: -43.070 where: short stacking energy: -42.272 Base-Backbone interact. energy: -0.066 local terms energy: -49.551218 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -79.094744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.094744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.094744 (E_RNA) where: Base-Base interactions energy: -30.727 where: short stacking energy: -25.563 Base-Backbone interact. energy: -0.232 local terms energy: -48.135892 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -80.170522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.170522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.170522 (E_RNA) where: Base-Base interactions energy: -37.187 where: short stacking energy: -32.783 Base-Backbone interact. energy: -0.643 local terms energy: -42.340668 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -5.625 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -67.278627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.278627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.278627 (E_RNA) where: Base-Base interactions energy: -33.114 where: short stacking energy: -13.762 Base-Backbone interact. energy: -0.200 local terms energy: -33.964733 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: 4.920 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -185.053357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.053357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.053357 (E_RNA) where: Base-Base interactions energy: -121.379 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.428 local terms energy: -63.245558 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -12.865 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -157.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.625928 (E_RNA) where: Base-Base interactions energy: -99.184 where: short stacking energy: -44.886 Base-Backbone interact. energy: -0.474 local terms energy: -57.967296 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -6.361 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -150.787106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.787106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.787106 (E_RNA) where: Base-Base interactions energy: -91.183 where: short stacking energy: -47.944 Base-Backbone interact. energy: -0.121 local terms energy: -59.482585 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -11.458 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -125.098712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.098712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.098712 (E_RNA) where: Base-Base interactions energy: -74.536 where: short stacking energy: -25.324 Base-Backbone interact. energy: -0.194 local terms energy: -50.369147 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -10.565 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -106.386839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.386839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.386839 (E_RNA) where: Base-Base interactions energy: -53.049 where: short stacking energy: -38.403 Base-Backbone interact. energy: -0.094 local terms energy: -53.244317 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -106.798189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.798189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.798189 (E_RNA) where: Base-Base interactions energy: -58.991 where: short stacking energy: -32.148 Base-Backbone interact. energy: -0.058 local terms energy: -47.749791 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -88.709422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.709422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.709422 (E_RNA) where: Base-Base interactions energy: -47.124 where: short stacking energy: -24.807 Base-Backbone interact. energy: 0.115 local terms energy: -41.700749 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -2.194 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -70.759178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.759178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.759178 (E_RNA) where: Base-Base interactions energy: -20.854 where: short stacking energy: -17.923 Base-Backbone interact. energy: -0.057 local terms energy: -49.848153 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -11.511 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -78.968061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.968061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.968061 (E_RNA) where: Base-Base interactions energy: -29.237 where: short stacking energy: -27.257 Base-Backbone interact. energy: -0.100 local terms energy: -49.631180 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -10.039 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -76.533414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.533414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.533414 (E_RNA) where: Base-Base interactions energy: -27.004 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.123 local terms energy: -49.405738 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -188.015256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.015256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.015256 (E_RNA) where: Base-Base interactions energy: -121.748 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.376 local terms energy: -65.890624 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -159.601188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.601188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.601188 (E_RNA) where: Base-Base interactions energy: -101.939 where: short stacking energy: -55.904 Base-Backbone interact. energy: -0.315 local terms energy: -57.347148 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -13.909 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -161.104341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.104341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.104341 (E_RNA) where: Base-Base interactions energy: -96.512 where: short stacking energy: -50.917 Base-Backbone interact. energy: -0.035 local terms energy: -64.557809 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -17.059 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -121.768224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.768224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.768224 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.008 local terms energy: -56.388509 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -107.971331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.971331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.971331 (E_RNA) where: Base-Base interactions energy: -62.915 where: short stacking energy: -39.720 Base-Backbone interact. energy: -0.132 local terms energy: -44.924218 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -6.272 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -96.170010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.170010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.170010 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.175 local terms energy: -42.425186 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -4.748 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -97.249098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.249098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.249098 (E_RNA) where: Base-Base interactions energy: -36.860 where: short stacking energy: -36.860 Base-Backbone interact. energy: -0.000 local terms energy: -60.388686 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -78.754451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.754451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.754451 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.004 local terms energy: -40.198211 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -9.599 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -75.952894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.952894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.952894 (E_RNA) where: Base-Base interactions energy: -28.658 where: short stacking energy: -28.658 Base-Backbone interact. energy: -0.216 local terms energy: -47.078048 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -71.282543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.282543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.282543 (E_RNA) where: Base-Base interactions energy: -34.068 where: short stacking energy: -26.616 Base-Backbone interact. energy: -0.027 local terms energy: -37.187375 where: bonds (distance) C4'-P energy: -8.098 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -2.114 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -185.445972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.445972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.445972 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -58.958 Base-Backbone interact. energy: -0.372 local terms energy: -63.082835 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -162.027514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.027514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.027514 (E_RNA) where: Base-Base interactions energy: -96.722 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.029 local terms energy: -65.276582 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -16.452 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -156.748279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.748279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.748279 (E_RNA) where: Base-Base interactions energy: -95.077 where: short stacking energy: -54.543 Base-Backbone interact. energy: -0.010 local terms energy: -61.660827 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -15.591 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -129.485795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.485795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.485795 (E_RNA) where: Base-Base interactions energy: -67.528 where: short stacking energy: -43.561 Base-Backbone interact. energy: -0.032 local terms energy: -61.925628 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -112.810313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.810313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.810313 (E_RNA) where: Base-Base interactions energy: -61.279 where: short stacking energy: -36.756 Base-Backbone interact. energy: 0.614 local terms energy: -52.145115 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -79.822686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.822686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.822686 (E_RNA) where: Base-Base interactions energy: -38.552 where: short stacking energy: -35.927 Base-Backbone interact. energy: -0.166 local terms energy: -41.104866 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -5.556 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -94.478893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.478893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.478893 (E_RNA) where: Base-Base interactions energy: -53.600 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.007 local terms energy: -40.871191 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -1.501 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -70.309353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.309353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.309353 (E_RNA) where: Base-Base interactions energy: -26.802 where: short stacking energy: -26.802 Base-Backbone interact. energy: -0.008 local terms energy: -43.498746 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -68.478443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.478443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.478443 (E_RNA) where: Base-Base interactions energy: -20.532 where: short stacking energy: -20.037 Base-Backbone interact. energy: -0.217 local terms energy: -47.729319 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -70.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.285645 (E_RNA) where: Base-Base interactions energy: -30.244 where: short stacking energy: -27.019 Base-Backbone interact. energy: 3.217 local terms energy: -43.258708 where: bonds (distance) C4'-P energy: -7.440 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -5.399 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -189.308738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.308738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.308738 (E_RNA) where: Base-Base interactions energy: -126.648 where: short stacking energy: -55.532 Base-Backbone interact. energy: 2.971 local terms energy: -65.632200 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -169.235020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.235020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.235020 (E_RNA) where: Base-Base interactions energy: -107.958 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.006 local terms energy: -61.271021 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -10.839 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -154.199289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.199289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.199289 (E_RNA) where: Base-Base interactions energy: -92.443 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.122 local terms energy: -61.635162 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -13.410 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -140.031030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.031030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.031030 (E_RNA) where: Base-Base interactions energy: -84.157 where: short stacking energy: -53.451 Base-Backbone interact. energy: -0.118 local terms energy: -55.756396 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -104.450081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.450081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.450081 (E_RNA) where: Base-Base interactions energy: -52.330 where: short stacking energy: -27.940 Base-Backbone interact. energy: -0.164 local terms energy: -51.956093 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -5.300 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: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -89.221145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.221145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.221145 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -34.029 Base-Backbone interact. energy: -0.002 local terms energy: -52.227398 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -74.089254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.089254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.089254 (E_RNA) where: Base-Base interactions energy: -28.185 where: short stacking energy: -22.378 Base-Backbone interact. energy: -0.219 local terms energy: -45.685092 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -7.911 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -9.259 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -72.516104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.516104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.516104 (E_RNA) where: Base-Base interactions energy: -32.483 where: short stacking energy: -24.036 Base-Backbone interact. energy: -0.028 local terms energy: -40.004907 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -9.061 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -72.957340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.957340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.957340 (E_RNA) where: Base-Base interactions energy: -25.598 where: short stacking energy: -25.598 Base-Backbone interact. energy: -0.071 local terms energy: -47.288123 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -74.550457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.550457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.550457 (E_RNA) where: Base-Base interactions energy: -29.124 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.098 local terms energy: -45.328626 where: bonds (distance) C4'-P energy: -5.451 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -6.750 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -166.774653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.774653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.774653 (E_RNA) where: Base-Base interactions energy: -97.889 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.091 local terms energy: -68.795305 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -15.484 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -186.338519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.338519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.338519 (E_RNA) where: Base-Base interactions energy: -126.438 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.620 local terms energy: -59.280710 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -124.473343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.473343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.473343 (E_RNA) where: Base-Base interactions energy: -70.346 where: short stacking energy: -45.531 Base-Backbone interact. energy: -0.090 local terms energy: -54.038068 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -157.366096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.366096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.366096 (E_RNA) where: Base-Base interactions energy: -92.684 where: short stacking energy: -52.273 Base-Backbone interact. energy: -0.031 local terms energy: -64.651994 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -88.535369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.535369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.535369 (E_RNA) where: Base-Base interactions energy: -39.907 where: short stacking energy: -26.237 Base-Backbone interact. energy: -0.123 local terms energy: -48.504628 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -85.603374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.603374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.603374 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -33.363 Base-Backbone interact. energy: -0.055 local terms energy: -52.184995 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -9.109 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -77.436407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.436407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.436407 (E_RNA) where: Base-Base interactions energy: -28.988 where: short stacking energy: -20.380 Base-Backbone interact. energy: -0.013 local terms energy: -48.434986 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -9.200 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -73.389720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.389720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.389720 (E_RNA) where: Base-Base interactions energy: -31.655 where: short stacking energy: -23.982 Base-Backbone interact. energy: -0.401 local terms energy: -41.333510 where: bonds (distance) C4'-P energy: -6.824 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -70.404606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.404606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.404606 (E_RNA) where: Base-Base interactions energy: -32.777 where: short stacking energy: -30.633 Base-Backbone interact. energy: -0.662 local terms energy: -36.965815 where: bonds (distance) C4'-P energy: -7.678 bonds (distance) P-C4' energy: -7.582 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -5.296 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: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -67.046821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.046821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.046821 (E_RNA) where: Base-Base interactions energy: -25.847 where: short stacking energy: -21.239 Base-Backbone interact. energy: 0.442 local terms energy: -41.642118 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -4.906 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -0.526 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -173.051077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.051077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.051077 (E_RNA) where: Base-Base interactions energy: -103.488 where: short stacking energy: -61.302 Base-Backbone interact. energy: -1.044 local terms energy: -68.518903 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -168.538778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.538778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.538778 (E_RNA) where: Base-Base interactions energy: -101.763 where: short stacking energy: -46.568 Base-Backbone interact. energy: -1.491 local terms energy: -65.284542 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -7.811 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -178.404499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.404499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.404499 (E_RNA) where: Base-Base interactions energy: -115.943 where: short stacking energy: -54.557 Base-Backbone interact. energy: 0.541 local terms energy: -63.003041 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.462 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -160.796366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.796366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.796366 (E_RNA) where: Base-Base interactions energy: -99.455 where: short stacking energy: -57.412 Base-Backbone interact. energy: -0.552 local terms energy: -60.789254 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -92.533692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.533692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.533692 (E_RNA) where: Base-Base interactions energy: -40.043 where: short stacking energy: -33.954 Base-Backbone interact. energy: -0.019 local terms energy: -52.471409 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -102.511377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.511377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.511377 (E_RNA) where: Base-Base interactions energy: -50.290 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.151 local terms energy: -52.070102 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -92.336924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.336924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.336924 (E_RNA) where: Base-Base interactions energy: -44.741 where: short stacking energy: -32.927 Base-Backbone interact. energy: -0.287 local terms energy: -47.308357 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -3.092 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -82.225914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.225914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.225914 (E_RNA) where: Base-Base interactions energy: -34.813 where: short stacking energy: -34.813 Base-Backbone interact. energy: -0.087 local terms energy: -47.326289 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -3.870 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -74.233616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.233616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.233616 (E_RNA) where: Base-Base interactions energy: -38.009 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.197 local terms energy: -36.027736 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -8.207 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -69.173384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.173384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.173384 (E_RNA) where: Base-Base interactions energy: -25.673 where: short stacking energy: -25.673 Base-Backbone interact. energy: -0.086 local terms energy: -43.414945 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -185.287497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.287497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.287497 (E_RNA) where: Base-Base interactions energy: -120.133 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.001 local terms energy: -65.153294 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -162.925377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.925377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.925377 (E_RNA) where: Base-Base interactions energy: -105.846 where: short stacking energy: -52.908 Base-Backbone interact. energy: -0.045 local terms energy: -57.033669 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -177.805593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.805593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.805593 (E_RNA) where: Base-Base interactions energy: -116.049 where: short stacking energy: -48.687 Base-Backbone interact. energy: -0.266 local terms energy: -61.490355 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -161.000967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.000967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.000967 (E_RNA) where: Base-Base interactions energy: -93.626 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.000 local terms energy: -67.374792 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -88.664947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.664947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.664947 (E_RNA) where: Base-Base interactions energy: -40.494 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.170 local terms energy: -48.001080 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -9.492 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: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -93.873962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.873962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.873962 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -38.214 Base-Backbone interact. energy: -0.076 local terms energy: -54.400525 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -8.656 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -78.337889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.337889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.337889 (E_RNA) where: Base-Base interactions energy: -32.231 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.194 local terms energy: -45.912750 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -113.421114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.421114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.421114 (E_RNA) where: Base-Base interactions energy: -58.142 where: short stacking energy: -38.498 Base-Backbone interact. energy: -0.002 local terms energy: -55.276895 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -75.313706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.313706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.313706 (E_RNA) where: Base-Base interactions energy: -31.449 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.203 local terms energy: -43.661912 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -9.609 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -70.428297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.428297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.428297 (E_RNA) where: Base-Base interactions energy: -29.456 where: short stacking energy: -20.267 Base-Backbone interact. energy: -0.203 local terms energy: -40.769143 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -177.649166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.649166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.649166 (E_RNA) where: Base-Base interactions energy: -119.149 where: short stacking energy: -59.212 Base-Backbone interact. energy: -0.001 local terms energy: -58.498808 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -183.599424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.599424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.599424 (E_RNA) where: Base-Base interactions energy: -120.038 where: short stacking energy: -58.579 Base-Backbone interact. energy: -0.373 local terms energy: -63.188043 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.146 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -152.499656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.499656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.499656 (E_RNA) where: Base-Base interactions energy: -94.977 where: short stacking energy: -43.971 Base-Backbone interact. energy: -0.087 local terms energy: -57.435387 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -158.475723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.475723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.475723 (E_RNA) where: Base-Base interactions energy: -91.954 where: short stacking energy: -48.383 Base-Backbone interact. energy: -0.291 local terms energy: -66.230972 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -89.365251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.365251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.365251 (E_RNA) where: Base-Base interactions energy: -40.715 where: short stacking energy: -40.715 Base-Backbone interact. energy: -0.089 local terms energy: -48.561741 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -87.161064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.161064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.161064 (E_RNA) where: Base-Base interactions energy: -47.198 where: short stacking energy: -22.223 Base-Backbone interact. energy: -0.244 local terms energy: -39.719441 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -7.681 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -87.841054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.841054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.841054 (E_RNA) where: Base-Base interactions energy: -36.290 where: short stacking energy: -24.760 Base-Backbone interact. energy: -0.136 local terms energy: -51.415012 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -5.941 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -80.017072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.017072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.017072 (E_RNA) where: Base-Base interactions energy: -41.653 where: short stacking energy: -25.952 Base-Backbone interact. energy: -0.295 local terms energy: -38.069030 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -8.399 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -78.041348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.041348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.041348 (E_RNA) where: Base-Base interactions energy: -34.462 where: short stacking energy: -31.999 Base-Backbone interact. energy: -0.018 local terms energy: -43.561395 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -72.913236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.913236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.913236 (E_RNA) where: Base-Base interactions energy: -28.497 where: short stacking energy: -19.454 Base-Backbone interact. energy: -0.163 local terms energy: -44.253345 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -7.530 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -185.210194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.210194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.210194 (E_RNA) where: Base-Base interactions energy: -121.165 where: short stacking energy: -49.143 Base-Backbone interact. energy: -0.344 local terms energy: -63.701083 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -13.239 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -181.324240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.324240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.324240 (E_RNA) where: Base-Base interactions energy: -117.760 where: short stacking energy: -59.512 Base-Backbone interact. energy: -0.000 local terms energy: -63.564185 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -160.888977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.888977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.888977 (E_RNA) where: Base-Base interactions energy: -99.840 where: short stacking energy: -52.527 Base-Backbone interact. energy: -0.069 local terms energy: -60.979729 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -147.915011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.915011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.915011 (E_RNA) where: Base-Base interactions energy: -94.358 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.217 local terms energy: -53.339339 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -9.525 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -92.101620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.101620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.101620 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -36.585 Base-Backbone interact. energy: -0.326 local terms energy: -48.740188 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -5.624 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: 30 Temperature: 1.150000 Total energy: -96.061158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.061158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.061158 (E_RNA) where: Base-Base interactions energy: -47.165 where: short stacking energy: -47.165 Base-Backbone interact. energy: -0.024 local terms energy: -48.872110 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -93.951288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.951288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951288 (E_RNA) where: Base-Base interactions energy: -43.417 where: short stacking energy: -43.417 Base-Backbone interact. energy: -0.003 local terms energy: -50.531833 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -7.602 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -69.655834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.655834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.655834 (E_RNA) where: Base-Base interactions energy: -20.312 where: short stacking energy: -20.022 Base-Backbone interact. energy: 0.632 local terms energy: -49.975984 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -72.911514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.911514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.911514 (E_RNA) where: Base-Base interactions energy: -32.814 where: short stacking energy: -20.436 Base-Backbone interact. energy: 0.856 local terms energy: -40.953899 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -71.213281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.213281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.213281 (E_RNA) where: Base-Base interactions energy: -28.317 where: short stacking energy: -13.576 Base-Backbone interact. energy: 0.032 local terms energy: -42.928842 where: bonds (distance) C4'-P energy: -7.756 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -195.860251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.860251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.860251 (E_RNA) where: Base-Base interactions energy: -128.986 where: short stacking energy: -54.070 Base-Backbone interact. energy: -0.414 local terms energy: -66.460032 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -181.901326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.901326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.901326 (E_RNA) where: Base-Base interactions energy: -116.992 where: short stacking energy: -61.567 Base-Backbone interact. energy: -0.008 local terms energy: -64.901819 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -155.204869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.204869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.204869 (E_RNA) where: Base-Base interactions energy: -96.425 where: short stacking energy: -56.765 Base-Backbone interact. energy: -0.759 local terms energy: -58.021094 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -90.852284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.852284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.852284 (E_RNA) where: Base-Base interactions energy: -41.045 where: short stacking energy: -26.369 Base-Backbone interact. energy: -0.855 local terms energy: -48.952341 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -148.419507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.419507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.419507 (E_RNA) where: Base-Base interactions energy: -87.173 where: short stacking energy: -40.561 Base-Backbone interact. energy: -0.088 local terms energy: -61.159315 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -86.412726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.412726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.412726 (E_RNA) where: Base-Base interactions energy: -36.757 where: short stacking energy: -36.757 Base-Backbone interact. energy: -0.021 local terms energy: -49.634438 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -6.928 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -100.750691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.750691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750691 (E_RNA) where: Base-Base interactions energy: -55.840 where: short stacking energy: -31.039 Base-Backbone interact. energy: 0.447 local terms energy: -45.356769 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -95.244840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.244840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.244840 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -43.265 Base-Backbone interact. energy: -0.004 local terms energy: -51.976004 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -9.359 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -73.388488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.388488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.388488 (E_RNA) where: Base-Base interactions energy: -23.814 where: short stacking energy: -23.814 Base-Backbone interact. energy: -0.045 local terms energy: -49.529601 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -70.835432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.835432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.835432 (E_RNA) where: Base-Base interactions energy: -28.334 where: short stacking energy: -18.976 Base-Backbone interact. energy: 1.185 local terms energy: -43.686452 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: 1.175 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -183.937976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.937976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.937976 (E_RNA) where: Base-Base interactions energy: -116.944 where: short stacking energy: -62.503 Base-Backbone interact. energy: -0.000 local terms energy: -66.993675 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -182.100874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.100874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.100874 (E_RNA) where: Base-Base interactions energy: -118.087 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.006 local terms energy: -64.007883 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -17.209 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: 32 Temperature: 1.000000 Total energy: -151.047285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.047285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.047285 (E_RNA) where: Base-Base interactions energy: -103.974 where: short stacking energy: -46.725 Base-Backbone interact. energy: -0.834 local terms energy: -46.239810 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -2.496 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -117.287550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.287550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.287550 (E_RNA) where: Base-Base interactions energy: -62.622 where: short stacking energy: -34.608 Base-Backbone interact. energy: -0.367 local terms energy: -54.298129 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -148.305258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.305258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.305258 (E_RNA) where: Base-Base interactions energy: -88.675 where: short stacking energy: -48.094 Base-Backbone interact. energy: -0.054 local terms energy: -59.575830 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -8.277 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -78.343797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.343797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.343797 (E_RNA) where: Base-Base interactions energy: -27.778 where: short stacking energy: -27.607 Base-Backbone interact. energy: -0.158 local terms energy: -50.407308 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -6.056 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -10.630 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -105.252902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.252902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.252902 (E_RNA) where: Base-Base interactions energy: -60.952 where: short stacking energy: -32.936 Base-Backbone interact. energy: 1.185 local terms energy: -45.486285 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -1.686 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -91.865578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.865578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.865578 (E_RNA) where: Base-Base interactions energy: -40.023 where: short stacking energy: -33.026 Base-Backbone interact. energy: -0.514 local terms energy: -51.328059 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -68.110664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.110664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.110664 (E_RNA) where: Base-Base interactions energy: -22.157 where: short stacking energy: -17.903 Base-Backbone interact. energy: -0.063 local terms energy: -45.890545 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -7.137 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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -67.660129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.660129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.660129 (E_RNA) where: Base-Base interactions energy: -28.796 where: short stacking energy: -27.853 Base-Backbone interact. energy: 1.385 local terms energy: -40.249217 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -8.488 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -189.366436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.366436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.366436 (E_RNA) where: Base-Base interactions energy: -122.484 where: short stacking energy: -63.215 Base-Backbone interact. energy: -0.003 local terms energy: -66.879306 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -186.883328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.883328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.883328 (E_RNA) where: Base-Base interactions energy: -119.162 where: short stacking energy: -55.996 Base-Backbone interact. energy: -0.380 local terms energy: -67.340737 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -15.774 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -160.896834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.896834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.896834 (E_RNA) where: Base-Base interactions energy: -100.571 where: short stacking energy: -51.333 Base-Backbone interact. energy: -0.095 local terms energy: -60.231009 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -11.495 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -152.629728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.629728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.629728 (E_RNA) where: Base-Base interactions energy: -95.523 where: short stacking energy: -52.816 Base-Backbone interact. energy: -0.007 local terms energy: -57.099669 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -12.200 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -96.751888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.751888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.751888 (E_RNA) where: Base-Base interactions energy: -51.097 where: short stacking energy: -32.645 Base-Backbone interact. energy: 0.054 local terms energy: -45.709101 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -9.703 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -94.267700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.267700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.267700 (E_RNA) where: Base-Base interactions energy: -47.460 where: short stacking energy: -36.745 Base-Backbone interact. energy: 0.679 local terms energy: -47.487025 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -90.028988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.028988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.028988 (E_RNA) where: Base-Base interactions energy: -37.570 where: short stacking energy: -37.570 Base-Backbone interact. energy: -0.100 local terms energy: -52.358597 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -75.422358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.422358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.422358 (E_RNA) where: Base-Base interactions energy: -30.603 where: short stacking energy: -29.586 Base-Backbone interact. energy: -0.074 local terms energy: -44.745455 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -71.373379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.373379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.373379 (E_RNA) where: Base-Base interactions energy: -24.870 where: short stacking energy: -19.427 Base-Backbone interact. energy: -0.299 local terms energy: -46.205257 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -63.545832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.545832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.545832 (E_RNA) where: Base-Base interactions energy: -22.051 where: short stacking energy: -14.385 Base-Backbone interact. energy: -0.423 local terms energy: -41.071960 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -188.098194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.098194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.098194 (E_RNA) where: Base-Base interactions energy: -130.266 where: short stacking energy: -56.319 Base-Backbone interact. energy: 0.715 local terms energy: -58.546978 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -172.351724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.351724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.351724 (E_RNA) where: Base-Base interactions energy: -100.734 where: short stacking energy: -56.344 Base-Backbone interact. energy: -0.015 local terms energy: -71.602678 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -166.447066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.447066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.447066 (E_RNA) where: Base-Base interactions energy: -99.490 where: short stacking energy: -57.234 Base-Backbone interact. energy: -0.001 local terms energy: -66.955369 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -12.469 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -142.226410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.226410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.226410 (E_RNA) where: Base-Base interactions energy: -85.836 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.024 local terms energy: -56.366470 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -9.656 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -100.192764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.192764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.192764 (E_RNA) where: Base-Base interactions energy: -56.882 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.422 local terms energy: -42.888563 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -87.549599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.549599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.549599 (E_RNA) where: Base-Base interactions energy: -41.461 where: short stacking energy: -32.053 Base-Backbone interact. energy: 0.657 local terms energy: -46.745671 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -87.494291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.494291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.494291 (E_RNA) where: Base-Base interactions energy: -43.094 where: short stacking energy: -27.821 Base-Backbone interact. energy: -0.444 local terms energy: -43.955925 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -7.142 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: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -73.092891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.092891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.092891 (E_RNA) where: Base-Base interactions energy: -27.017 where: short stacking energy: -27.017 Base-Backbone interact. energy: -0.101 local terms energy: -45.975854 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -4.871 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -78.928804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.928804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.928804 (E_RNA) where: Base-Base interactions energy: -34.189 where: short stacking energy: -27.477 Base-Backbone interact. energy: -0.006 local terms energy: -44.733975 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -8.330 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -79.203772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.203772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.203772 (E_RNA) where: Base-Base interactions energy: -27.975 where: short stacking energy: -27.975 Base-Backbone interact. energy: 0.151 local terms energy: -51.380415 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -7.482 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: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -179.063410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.063410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.063410 (E_RNA) where: Base-Base interactions energy: -116.398 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.260 local terms energy: -62.405021 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -172.694331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.694331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.694331 (E_RNA) where: Base-Base interactions energy: -102.363 where: short stacking energy: -65.007 Base-Backbone interact. energy: -0.038 local terms energy: -70.292973 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -171.979308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.979308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.979308 (E_RNA) where: Base-Base interactions energy: -112.998 where: short stacking energy: -51.734 Base-Backbone interact. energy: -0.267 local terms energy: -58.714918 where: bonds (distance) C4'-P energy: -6.633 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -106.618946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618946 (E_RNA) where: Base-Base interactions energy: -54.868 where: short stacking energy: -30.569 Base-Backbone interact. energy: -0.063 local terms energy: -51.687662 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -148.042167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.042167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.042167 (E_RNA) where: Base-Base interactions energy: -88.850 where: short stacking energy: -44.005 Base-Backbone interact. energy: -0.040 local terms energy: -59.152854 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -100.958106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.958106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.958106 (E_RNA) where: Base-Base interactions energy: -50.638 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.065 local terms energy: -50.255788 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -116.422703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.422703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.422703 (E_RNA) where: Base-Base interactions energy: -61.690 where: short stacking energy: -35.368 Base-Backbone interact. energy: -0.012 local terms energy: -54.720745 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -9.408 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -79.317033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.317033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.317033 (E_RNA) where: Base-Base interactions energy: -25.106 where: short stacking energy: -25.106 Base-Backbone interact. energy: -0.080 local terms energy: -54.130779 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -71.592277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.592277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.592277 (E_RNA) where: Base-Base interactions energy: -24.448 where: short stacking energy: -22.012 Base-Backbone interact. energy: -0.156 local terms energy: -46.988420 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -60.473117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.473117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.473117 (E_RNA) where: Base-Base interactions energy: -16.198 where: short stacking energy: -11.665 Base-Backbone interact. energy: 0.967 local terms energy: -45.241686 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -8.298 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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -170.017309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.017309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.017309 (E_RNA) where: Base-Base interactions energy: -102.776 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.059 local terms energy: -67.182171 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -172.254177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.254177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.254177 (E_RNA) where: Base-Base interactions energy: -113.596 where: short stacking energy: -54.852 Base-Backbone interact. energy: -0.022 local terms energy: -58.636225 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -15.763 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -188.043067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.043067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.043067 (E_RNA) where: Base-Base interactions energy: -126.363 where: short stacking energy: -54.860 Base-Backbone interact. energy: -0.301 local terms energy: -61.378455 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -6.984 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -99.439954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.439954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.439954 (E_RNA) where: Base-Base interactions energy: -46.706 where: short stacking energy: -41.632 Base-Backbone interact. energy: -0.006 local terms energy: -52.728251 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -146.221464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.221464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.221464 (E_RNA) where: Base-Base interactions energy: -82.053 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.294 local terms energy: -63.875119 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -108.586862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.586862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.586862 (E_RNA) where: Base-Base interactions energy: -53.402 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.248 local terms energy: -54.937108 where: bonds (distance) C4'-P energy: -5.847 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -119.321520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.321520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.321520 (E_RNA) where: Base-Base interactions energy: -66.443 where: short stacking energy: -37.726 Base-Backbone interact. energy: 0.505 local terms energy: -53.384270 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -7.809 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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -70.405904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.405904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.405904 (E_RNA) where: Base-Base interactions energy: -30.291 where: short stacking energy: -29.071 Base-Backbone interact. energy: -0.252 local terms energy: -39.863472 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -7.373 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -72.368442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.368442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.368442 (E_RNA) where: Base-Base interactions energy: -22.724 where: short stacking energy: -22.724 Base-Backbone interact. energy: -0.161 local terms energy: -49.483685 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -5.361 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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -70.974083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.974083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.974083 (E_RNA) where: Base-Base interactions energy: -19.008 where: short stacking energy: -19.008 Base-Backbone interact. energy: -0.155 local terms energy: -51.811144 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -166.933397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.933397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.933397 (E_RNA) where: Base-Base interactions energy: -102.401 where: short stacking energy: -56.477 Base-Backbone interact. energy: -0.073 local terms energy: -64.458481 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -186.936493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.936493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.936493 (E_RNA) where: Base-Base interactions energy: -126.316 where: short stacking energy: -54.655 Base-Backbone interact. energy: 0.346 local terms energy: -60.966909 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -159.401896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.401896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.401896 (E_RNA) where: Base-Base interactions energy: -104.180 where: short stacking energy: -45.337 Base-Backbone interact. energy: 4.160 local terms energy: -59.381798 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -14.400 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -145.831760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.831760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.831760 (E_RNA) where: Base-Base interactions energy: -86.905 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.094 local terms energy: -58.832675 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -93.001322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.001322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.001322 (E_RNA) where: Base-Base interactions energy: -40.928 where: short stacking energy: -32.975 Base-Backbone interact. energy: -0.029 local terms energy: -52.044412 where: bonds (distance) C4'-P energy: -4.691 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -140.418198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.418198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.418198 (E_RNA) where: Base-Base interactions energy: -85.486 where: short stacking energy: -41.227 Base-Backbone interact. energy: -0.069 local terms energy: -54.863320 where: bonds (distance) C4'-P energy: -7.205 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -90.853848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.853848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.853848 (E_RNA) where: Base-Base interactions energy: -37.148 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.054 local terms energy: -53.651769 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -81.092839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.092839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.092839 (E_RNA) where: Base-Base interactions energy: -35.877 where: short stacking energy: -35.876 Base-Backbone interact. energy: -0.089 local terms energy: -45.126980 where: bonds (distance) C4'-P energy: -5.376 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -75.079412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.079412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.079412 (E_RNA) where: Base-Base interactions energy: -29.679 where: short stacking energy: -27.728 Base-Backbone interact. energy: -1.156 local terms energy: -44.243914 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -7.733 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -6.620 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: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -82.615362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.615362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.615362 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -30.924 Base-Backbone interact. energy: -0.170 local terms energy: -41.550201 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -7.073 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -194.279330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.279330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.279330 (E_RNA) where: Base-Base interactions energy: -130.770 where: short stacking energy: -57.412 Base-Backbone interact. energy: -0.302 local terms energy: -63.206751 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -160.423453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.423453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.423453 (E_RNA) where: Base-Base interactions energy: -103.643 where: short stacking energy: -53.353 Base-Backbone interact. energy: -0.186 local terms energy: -56.594604 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -160.110837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.110837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.110837 (E_RNA) where: Base-Base interactions energy: -102.372 where: short stacking energy: -50.522 Base-Backbone interact. energy: -0.305 local terms energy: -57.433808 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -143.365006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.365006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.365006 (E_RNA) where: Base-Base interactions energy: -94.091 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.015 local terms energy: -49.259328 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -160.726068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.726068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.726068 (E_RNA) where: Base-Base interactions energy: -102.774 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.036 local terms energy: -57.915691 where: bonds (distance) C4'-P energy: -7.848 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -9.711 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -83.006649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.006649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.006649 (E_RNA) where: Base-Base interactions energy: -36.320 where: short stacking energy: -29.849 Base-Backbone interact. energy: -0.297 local terms energy: -46.389890 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -84.253982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.253982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.253982 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -19.579 Base-Backbone interact. energy: -0.469 local terms energy: -43.243135 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -88.235112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.235112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.235112 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -37.435 Base-Backbone interact. energy: 0.647 local terms energy: -44.976541 where: bonds (distance) C4'-P energy: -7.084 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -3.340 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: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -70.175012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.175012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.175012 (E_RNA) where: Base-Base interactions energy: -22.176 where: short stacking energy: -20.149 Base-Backbone interact. energy: -0.081 local terms energy: -47.918390 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -3.566 tors. eta vs tors. theta energy: -7.365 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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -73.828251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.828251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.828251 (E_RNA) where: Base-Base interactions energy: -30.694 where: short stacking energy: -30.694 Base-Backbone interact. energy: -0.086 local terms energy: -43.047859 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -195.971393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.971393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.971393 (E_RNA) where: Base-Base interactions energy: -133.447 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.211 local terms energy: -62.313013 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -13.670 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -162.639362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.639362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.639362 (E_RNA) where: Base-Base interactions energy: -95.943 where: short stacking energy: -48.350 Base-Backbone interact. energy: -0.011 local terms energy: -66.685348 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -165.359281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.359281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.359281 (E_RNA) where: Base-Base interactions energy: -98.504 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.168 local terms energy: -66.687172 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -9.746 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -155.328631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.328631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.328631 (E_RNA) where: Base-Base interactions energy: -92.866 where: short stacking energy: -37.285 Base-Backbone interact. energy: -0.255 local terms energy: -62.207781 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -149.133893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.133893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.133893 (E_RNA) where: Base-Base interactions energy: -85.524 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.675 local terms energy: -62.934473 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -10.902 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -86.293501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.293501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.293501 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -21.391 Base-Backbone interact. energy: 0.021 local terms energy: -38.417023 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -8.577 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -85.748734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.748734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.748734 (E_RNA) where: Base-Base interactions energy: -38.944 where: short stacking energy: -20.166 Base-Backbone interact. energy: -0.008 local terms energy: -46.796747 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -3.265 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -81.183978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.183978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.183978 (E_RNA) where: Base-Base interactions energy: -33.477 where: short stacking energy: -29.952 Base-Backbone interact. energy: 0.992 local terms energy: -48.699422 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -6.792 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -70.548911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.548911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.548911 (E_RNA) where: Base-Base interactions energy: -26.164 where: short stacking energy: -24.800 Base-Backbone interact. energy: -0.095 local terms energy: -44.290238 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -7.582 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -86.450300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.450300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.450300 (E_RNA) where: Base-Base interactions energy: -35.090 where: short stacking energy: -33.397 Base-Backbone interact. energy: -0.007 local terms energy: -51.353684 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -164.702599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.702599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.702599 (E_RNA) where: Base-Base interactions energy: -98.650 where: short stacking energy: -58.660 Base-Backbone interact. energy: -0.033 local terms energy: -66.018880 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -186.103484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.103484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103484 (E_RNA) where: Base-Base interactions energy: -122.317 where: short stacking energy: -53.320 Base-Backbone interact. energy: -0.113 local terms energy: -63.673898 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -157.574610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.574610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.574610 (E_RNA) where: Base-Base interactions energy: -93.646 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.694 local terms energy: -63.234711 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -11.141 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -153.451090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.451090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.451090 (E_RNA) where: Base-Base interactions energy: -88.766 where: short stacking energy: -47.430 Base-Backbone interact. energy: -0.137 local terms energy: -64.548283 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -155.911525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.911525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.911525 (E_RNA) where: Base-Base interactions energy: -88.895 where: short stacking energy: -47.091 Base-Backbone interact. energy: -0.090 local terms energy: -66.927077 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -9.247 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -84.424316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.424316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.424316 (E_RNA) where: Base-Base interactions energy: -30.894 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.262 local terms energy: -53.269177 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -83.584321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.584321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.584321 (E_RNA) where: Base-Base interactions energy: -29.502 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.667 local terms energy: -53.415402 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -74.412032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.412032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.412032 (E_RNA) where: Base-Base interactions energy: -30.599 where: short stacking energy: -30.599 Base-Backbone interact. energy: -0.073 local terms energy: -43.740689 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -7.612 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -65.583822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.583822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.583822 (E_RNA) where: Base-Base interactions energy: -25.366 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.527 local terms energy: -39.690744 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -3.066 tors. eta vs tors. theta energy: -0.986 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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -79.599785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.599785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.599785 (E_RNA) where: Base-Base interactions energy: -28.866 where: short stacking energy: -28.866 Base-Backbone interact. energy: 0.347 local terms energy: -51.080656 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -6.799 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -176.235365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.235365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.235365 (E_RNA) where: Base-Base interactions energy: -108.474 where: short stacking energy: -62.989 Base-Backbone interact. energy: -0.005 local terms energy: -67.756155 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -15.955 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -188.708766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.708766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.708766 (E_RNA) where: Base-Base interactions energy: -126.980 where: short stacking energy: -55.603 Base-Backbone interact. energy: -0.311 local terms energy: -61.417714 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -12.603 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -156.431146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.431146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.431146 (E_RNA) where: Base-Base interactions energy: -99.434 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.297 local terms energy: -56.700434 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -7.601 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -149.510050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.510050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.510050 (E_RNA) where: Base-Base interactions energy: -86.452 where: short stacking energy: -42.627 Base-Backbone interact. energy: -0.025 local terms energy: -63.033475 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -163.489918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.489918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.489918 (E_RNA) where: Base-Base interactions energy: -92.840 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.101 local terms energy: -70.548829 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -99.748572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.748572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.748572 (E_RNA) where: Base-Base interactions energy: -45.998 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.202 local terms energy: -53.548033 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -86.753289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.753289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.753289 (E_RNA) where: Base-Base interactions energy: -30.435 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.034 local terms energy: -56.284282 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -10.599 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: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -64.854418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.854418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.854418 (E_RNA) where: Base-Base interactions energy: -33.054 where: short stacking energy: -24.115 Base-Backbone interact. energy: -0.040 local terms energy: -31.760618 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -7.892 flat angles C4'-P-C4' energy: -4.446 flat angles P-C4'-P energy: -3.033 tors. eta vs tors. theta energy: -2.260 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -67.970064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.970064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.970064 (E_RNA) where: Base-Base interactions energy: -24.545 where: short stacking energy: -22.266 Base-Backbone interact. energy: -0.023 local terms energy: -43.401916 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -75.708777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.708777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.708777 (E_RNA) where: Base-Base interactions energy: -28.325 where: short stacking energy: -18.996 Base-Backbone interact. energy: -0.049 local terms energy: -47.334095 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -9.065 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -2.647 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -192.797496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.797496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.797496 (E_RNA) where: Base-Base interactions energy: -124.628 where: short stacking energy: -58.322 Base-Backbone interact. energy: -0.254 local terms energy: -67.915298 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -165.461385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.461385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.461385 (E_RNA) where: Base-Base interactions energy: -103.919 where: short stacking energy: -62.076 Base-Backbone interact. energy: -0.008 local terms energy: -61.533604 where: bonds (distance) C4'-P energy: -7.809 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -174.444512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.444512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.444512 (E_RNA) where: Base-Base interactions energy: -106.701 where: short stacking energy: -62.241 Base-Backbone interact. energy: -0.003 local terms energy: -67.740558 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -16.780 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: 42 Temperature: 1.050000 Total energy: -149.482506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.482506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.482506 (E_RNA) where: Base-Base interactions energy: -88.140 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.213 local terms energy: -61.129861 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -160.079900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.079900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.079900 (E_RNA) where: Base-Base interactions energy: -91.416 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.000 local terms energy: -68.663848 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -96.266828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.266828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.266828 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -38.378 Base-Backbone interact. energy: -0.211 local terms energy: -56.743806 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -75.673624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.673624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.673624 (E_RNA) where: Base-Base interactions energy: -28.838 where: short stacking energy: -16.937 Base-Backbone interact. energy: -0.175 local terms energy: -46.660921 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: 0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -66.233703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.233703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.233703 (E_RNA) where: Base-Base interactions energy: -22.734 where: short stacking energy: -22.734 Base-Backbone interact. energy: -0.212 local terms energy: -43.288126 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -76.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.053528 (E_RNA) where: Base-Base interactions energy: -30.510 where: short stacking energy: -24.017 Base-Backbone interact. energy: -0.120 local terms energy: -45.423353 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -9.679 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -73.134155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.134155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.134155 (E_RNA) where: Base-Base interactions energy: -27.706 where: short stacking energy: -15.945 Base-Backbone interact. energy: -0.115 local terms energy: -45.313314 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -188.927963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.927963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.927963 (E_RNA) where: Base-Base interactions energy: -123.825 where: short stacking energy: -52.545 Base-Backbone interact. energy: -0.631 local terms energy: -64.471759 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -162.183088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.183088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.183088 (E_RNA) where: Base-Base interactions energy: -103.528 where: short stacking energy: -42.782 Base-Backbone interact. energy: -0.091 local terms energy: -58.564005 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -4.087 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -161.500557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.500557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.500557 (E_RNA) where: Base-Base interactions energy: -95.699 where: short stacking energy: -51.911 Base-Backbone interact. energy: -0.041 local terms energy: -65.761109 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -153.432404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.432404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.432404 (E_RNA) where: Base-Base interactions energy: -99.606 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.218 local terms energy: -53.607768 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -150.352033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.352033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.352033 (E_RNA) where: Base-Base interactions energy: -91.116 where: short stacking energy: -49.940 Base-Backbone interact. energy: -0.003 local terms energy: -59.232807 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -14.568 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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -88.488923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.488923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.488923 (E_RNA) where: Base-Base interactions energy: -45.421 where: short stacking energy: -20.198 Base-Backbone interact. energy: -0.617 local terms energy: -42.450929 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: 1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -88.008818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.008818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.008818 (E_RNA) where: Base-Base interactions energy: -33.774 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.201 local terms energy: -54.033651 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -83.451599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.451599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.451599 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -23.170 Base-Backbone interact. energy: 0.684 local terms energy: -42.733887 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -71.815796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.815796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.815796 (E_RNA) where: Base-Base interactions energy: -35.307 where: short stacking energy: -27.291 Base-Backbone interact. energy: -0.022 local terms energy: -36.486355 where: bonds (distance) C4'-P energy: -6.629 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -4.191 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -4.143 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -67.218815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.218815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.218815 (E_RNA) where: Base-Base interactions energy: -32.970 where: short stacking energy: -26.820 Base-Backbone interact. energy: 1.354 local terms energy: -35.602561 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -191.608830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.608830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.608830 (E_RNA) where: Base-Base interactions energy: -130.095 where: short stacking energy: -53.853 Base-Backbone interact. energy: -0.421 local terms energy: -61.092700 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -155.572734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.572734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.572734 (E_RNA) where: Base-Base interactions energy: -95.634 where: short stacking energy: -40.600 Base-Backbone interact. energy: -0.450 local terms energy: -59.488766 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -160.850972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.850972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.850972 (E_RNA) where: Base-Base interactions energy: -103.532 where: short stacking energy: -49.988 Base-Backbone interact. energy: -0.365 local terms energy: -56.954534 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -166.424643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.424643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.424643 (E_RNA) where: Base-Base interactions energy: -102.082 where: short stacking energy: -56.678 Base-Backbone interact. energy: -0.044 local terms energy: -64.297685 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -18.324 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -147.954646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.954646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.954646 (E_RNA) where: Base-Base interactions energy: -91.244 where: short stacking energy: -46.807 Base-Backbone interact. energy: -0.106 local terms energy: -56.603706 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -10.229 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -92.188567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.188567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.188567 (E_RNA) where: Base-Base interactions energy: -43.557 where: short stacking energy: -36.081 Base-Backbone interact. energy: 0.113 local terms energy: -48.744458 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -9.405 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -85.251350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.251350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.251350 (E_RNA) where: Base-Base interactions energy: -38.048 where: short stacking energy: -20.541 Base-Backbone interact. energy: 0.645 local terms energy: -47.848583 where: bonds (distance) C4'-P energy: -8.149 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -77.815229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.815229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.815229 (E_RNA) where: Base-Base interactions energy: -25.263 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.036 local terms energy: -52.516187 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -7.619 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -70.821675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.821675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.821675 (E_RNA) where: Base-Base interactions energy: -24.755 where: short stacking energy: -24.755 Base-Backbone interact. energy: -0.064 local terms energy: -46.002387 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -72.536639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.536639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.536639 (E_RNA) where: Base-Base interactions energy: -19.656 where: short stacking energy: -19.067 Base-Backbone interact. energy: -0.037 local terms energy: -52.843278 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -6.682 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -185.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.866947 (E_RNA) where: Base-Base interactions energy: -117.577 where: short stacking energy: -60.168 Base-Backbone interact. energy: -0.291 local terms energy: -67.999119 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -10.890 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -164.699976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.699976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.699976 (E_RNA) where: Base-Base interactions energy: -100.940 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.056 local terms energy: -63.704238 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -15.984 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -155.573360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.573360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.573360 (E_RNA) where: Base-Base interactions energy: -96.413 where: short stacking energy: -53.268 Base-Backbone interact. energy: -0.774 local terms energy: -58.386770 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -9.391 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -16.698 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: 45 Temperature: 1.050000 Total energy: -172.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.001913 (E_RNA) where: Base-Base interactions energy: -114.309 where: short stacking energy: -50.959 Base-Backbone interact. energy: -0.726 local terms energy: -56.966731 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -142.257073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.257073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.257073 (E_RNA) where: Base-Base interactions energy: -84.619 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.159 local terms energy: -57.478280 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -82.389858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.389858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.389858 (E_RNA) where: Base-Base interactions energy: -35.202 where: short stacking energy: -22.220 Base-Backbone interact. energy: -0.145 local terms energy: -47.043184 where: bonds (distance) C4'-P energy: -8.067 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -5.237 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -86.214038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.214038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.214038 (E_RNA) where: Base-Base interactions energy: -42.376 where: short stacking energy: -29.968 Base-Backbone interact. energy: -0.181 local terms energy: -43.657455 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -3.051 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -79.057315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.057315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.057315 (E_RNA) where: Base-Base interactions energy: -36.156 where: short stacking energy: -18.862 Base-Backbone interact. energy: 1.693 local terms energy: -44.594748 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -10.703 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -65.530594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.530594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.530594 (E_RNA) where: Base-Base interactions energy: -23.478 where: short stacking energy: -23.415 Base-Backbone interact. energy: -0.099 local terms energy: -41.952757 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -67.187725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.187725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.187725 (E_RNA) where: Base-Base interactions energy: -25.486 where: short stacking energy: -25.486 Base-Backbone interact. energy: -0.005 local terms energy: -41.696987 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -2.279 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -161.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.865254 (E_RNA) where: Base-Base interactions energy: -103.900 where: short stacking energy: -50.704 Base-Backbone interact. energy: -0.225 local terms energy: -57.739557 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -178.946414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.946414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.946414 (E_RNA) where: Base-Base interactions energy: -113.426 where: short stacking energy: -50.878 Base-Backbone interact. energy: -0.178 local terms energy: -65.342165 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -9.777 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -173.917469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.917469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.917469 (E_RNA) where: Base-Base interactions energy: -115.664 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.483 local terms energy: -57.770458 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -149.376326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.376326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.376326 (E_RNA) where: Base-Base interactions energy: -88.266 where: short stacking energy: -39.924 Base-Backbone interact. energy: -0.062 local terms energy: -61.048504 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -154.799096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.799096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.799096 (E_RNA) where: Base-Base interactions energy: -89.638 where: short stacking energy: -45.729 Base-Backbone interact. energy: -0.075 local terms energy: -65.085747 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -8.733 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -87.282995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.282995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.282995 (E_RNA) where: Base-Base interactions energy: -32.999 where: short stacking energy: -32.999 Base-Backbone interact. energy: -0.009 local terms energy: -54.275440 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -87.558474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.558474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.558474 (E_RNA) where: Base-Base interactions energy: -29.236 where: short stacking energy: -29.236 Base-Backbone interact. energy: -0.223 local terms energy: -58.099643 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -92.529166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.529166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.529166 (E_RNA) where: Base-Base interactions energy: -44.696 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.103 local terms energy: -47.730234 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -74.178450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.178450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.178450 (E_RNA) where: Base-Base interactions energy: -28.009 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.001 local terms energy: -46.169249 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -70.380659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.380659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.380659 (E_RNA) where: Base-Base interactions energy: -30.899 where: short stacking energy: -30.899 Base-Backbone interact. energy: -0.118 local terms energy: -39.363458 where: bonds (distance) C4'-P energy: -6.609 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -176.465827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.465827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.465827 (E_RNA) where: Base-Base interactions energy: -103.823 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.027 local terms energy: -72.615461 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -18.863 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: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -185.116069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.116069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.116069 (E_RNA) where: Base-Base interactions energy: -122.237 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.352 local terms energy: -62.526796 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -9.629 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -159.977530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.977530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.977530 (E_RNA) where: Base-Base interactions energy: -104.736 where: short stacking energy: -47.534 Base-Backbone interact. energy: -0.101 local terms energy: -55.139957 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -166.361113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.361113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.361113 (E_RNA) where: Base-Base interactions energy: -109.311 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.251 local terms energy: -56.799293 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -6.582 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -157.723744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.723744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.723744 (E_RNA) where: Base-Base interactions energy: -88.692 where: short stacking energy: -54.251 Base-Backbone interact. energy: -0.043 local terms energy: -68.988755 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -100.335188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.335188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.335188 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -43.145 Base-Backbone interact. energy: 1.322 local terms energy: -53.348852 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -83.401414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.401414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.401414 (E_RNA) where: Base-Base interactions energy: -35.047 where: short stacking energy: -25.147 Base-Backbone interact. energy: -0.098 local terms energy: -48.256160 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -3.724 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -79.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.037340 (E_RNA) where: Base-Base interactions energy: -30.951 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.043 local terms energy: -48.043169 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -8.351 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -85.789171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.789171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.789171 (E_RNA) where: Base-Base interactions energy: -47.923 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.094 local terms energy: -37.772156 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -4.805 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -76.146886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.146886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.146886 (E_RNA) where: Base-Base interactions energy: -33.163 where: short stacking energy: -21.052 Base-Backbone interact. energy: -0.999 local terms energy: -41.984465 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -8.247 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -180.717387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.717387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.717387 (E_RNA) where: Base-Base interactions energy: -119.112 where: short stacking energy: -59.035 Base-Backbone interact. energy: -0.001 local terms energy: -61.604543 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -166.249945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.249945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.249945 (E_RNA) where: Base-Base interactions energy: -101.788 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.076 local terms energy: -64.385707 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -165.899451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.899451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.899451 (E_RNA) where: Base-Base interactions energy: -101.094 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.025 local terms energy: -64.780561 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -9.607 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: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -148.090823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.090823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.090823 (E_RNA) where: Base-Base interactions energy: -89.421 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.004 local terms energy: -58.666454 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -140.723127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.723127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.723127 (E_RNA) where: Base-Base interactions energy: -82.994 where: short stacking energy: -43.224 Base-Backbone interact. energy: -0.675 local terms energy: -57.053749 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -5.437 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: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -98.991592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.991592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.991592 (E_RNA) where: Base-Base interactions energy: -43.456 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.004 local terms energy: -55.531267 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -83.614780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.614780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.614780 (E_RNA) where: Base-Base interactions energy: -41.932 where: short stacking energy: -28.078 Base-Backbone interact. energy: -0.082 local terms energy: -41.600185 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -9.069 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: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -69.427793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.427793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.427793 (E_RNA) where: Base-Base interactions energy: -20.376 where: short stacking energy: -20.376 Base-Backbone interact. energy: -0.112 local terms energy: -48.940009 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -1.711 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -78.011641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.011641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.011641 (E_RNA) where: Base-Base interactions energy: -24.374 where: short stacking energy: -24.374 Base-Backbone interact. energy: -0.009 local terms energy: -53.628288 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -70.674228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.674228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.674228 (E_RNA) where: Base-Base interactions energy: -21.043 where: short stacking energy: -20.522 Base-Backbone interact. energy: 2.015 local terms energy: -51.645846 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -5.417 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -184.343416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.343416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.343416 (E_RNA) where: Base-Base interactions energy: -120.455 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.011 local terms energy: -63.877918 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -168.338447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.338447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.338447 (E_RNA) where: Base-Base interactions energy: -103.736 where: short stacking energy: -59.837 Base-Backbone interact. energy: -0.094 local terms energy: -64.507904 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -162.257886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.257886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.257886 (E_RNA) where: Base-Base interactions energy: -99.755 where: short stacking energy: -59.433 Base-Backbone interact. energy: -0.015 local terms energy: -62.488704 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -155.788272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.788272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.788272 (E_RNA) where: Base-Base interactions energy: -96.091 where: short stacking energy: -48.201 Base-Backbone interact. energy: 0.362 local terms energy: -60.059707 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -13.708 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -159.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.184130 (E_RNA) where: Base-Base interactions energy: -113.605 where: short stacking energy: -44.055 Base-Backbone interact. energy: -0.185 local terms energy: -45.393667 where: bonds (distance) C4'-P energy: -6.233 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -9.432 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -93.673946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.673946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.673946 (E_RNA) where: Base-Base interactions energy: -39.767 where: short stacking energy: -39.767 Base-Backbone interact. energy: -0.107 local terms energy: -53.800350 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -8.238 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -83.092525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.092525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.092525 (E_RNA) where: Base-Base interactions energy: -29.065 where: short stacking energy: -29.065 Base-Backbone interact. energy: -0.002 local terms energy: -54.024964 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -98.475109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.475109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.475109 (E_RNA) where: Base-Base interactions energy: -42.510 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.024 local terms energy: -55.940178 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -108.127317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.127317 (E_RNA) where: Base-Base interactions energy: -71.941 where: short stacking energy: -36.167 Base-Backbone interact. energy: 0.112 local terms energy: -36.298751 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -8.560 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -68.912116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.912116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.912116 (E_RNA) where: Base-Base interactions energy: -30.709 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.879 local terms energy: -37.324118 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -189.612991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.612991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.612991 (E_RNA) where: Base-Base interactions energy: -125.818 where: short stacking energy: -64.980 Base-Backbone interact. energy: -0.000 local terms energy: -63.794885 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -162.061097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.061097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.061097 (E_RNA) where: Base-Base interactions energy: -97.991 where: short stacking energy: -55.853 Base-Backbone interact. energy: -0.106 local terms energy: -63.963663 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -16.271 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -169.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.118609 (E_RNA) where: Base-Base interactions energy: -102.696 where: short stacking energy: -55.194 Base-Backbone interact. energy: -0.026 local terms energy: -66.396732 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -152.831193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.831193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.831193 (E_RNA) where: Base-Base interactions energy: -99.143 where: short stacking energy: -53.406 Base-Backbone interact. energy: 0.123 local terms energy: -53.811554 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -144.023635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.023635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.023635 (E_RNA) where: Base-Base interactions energy: -94.789 where: short stacking energy: -34.128 Base-Backbone interact. energy: -0.153 local terms energy: -49.081405 where: bonds (distance) C4'-P energy: -5.966 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -8.571 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -89.986252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.986252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.986252 (E_RNA) where: Base-Base interactions energy: -39.946 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.003 local terms energy: -50.037031 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -11.156 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -83.047966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.047966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.047966 (E_RNA) where: Base-Base interactions energy: -39.594 where: short stacking energy: -23.951 Base-Backbone interact. energy: -0.519 local terms energy: -42.935465 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: 1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -83.990852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.990852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.990852 (E_RNA) where: Base-Base interactions energy: -37.105 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.059 local terms energy: -46.826654 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -9.204 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -77.973518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.973518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.973518 (E_RNA) where: Base-Base interactions energy: -30.833 where: short stacking energy: -29.245 Base-Backbone interact. energy: -0.137 local terms energy: -47.003712 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -63.602675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.602675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.602675 (E_RNA) where: Base-Base interactions energy: -23.582 where: short stacking energy: -23.582 Base-Backbone interact. energy: -0.347 local terms energy: -39.673816 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -9.458 flat angles C4'-P-C4' energy: -6.413 flat angles P-C4'-P energy: -9.722 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -180.404501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.404501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.404501 (E_RNA) where: Base-Base interactions energy: -119.444 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.003 local terms energy: -60.957455 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -167.454552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.454552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.454552 (E_RNA) where: Base-Base interactions energy: -107.570 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.065 local terms energy: -59.819146 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -9.835 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: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -163.231150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.231150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.231150 (E_RNA) where: Base-Base interactions energy: -104.506 where: short stacking energy: -45.700 Base-Backbone interact. energy: -0.098 local terms energy: -58.627632 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -5.233 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -167.099193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.099193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.099193 (E_RNA) where: Base-Base interactions energy: -101.958 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.035 local terms energy: -65.106135 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -8.129 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -150.223873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.223873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.223873 (E_RNA) where: Base-Base interactions energy: -92.072 where: short stacking energy: -40.947 Base-Backbone interact. energy: -0.393 local terms energy: -57.759313 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -7.588 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -86.651909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.651909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.651909 (E_RNA) where: Base-Base interactions energy: -32.779 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.094 local terms energy: -53.779073 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -79.325151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.325151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.325151 (E_RNA) where: Base-Base interactions energy: -37.555 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.087 local terms energy: -41.683303 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -7.713 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -84.216289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.216289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.216289 (E_RNA) where: Base-Base interactions energy: -48.275 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.397 local terms energy: -35.544531 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -6.416 flat angles C4'-P-C4' energy: -9.093 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -1.551 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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -71.130252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.130252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.130252 (E_RNA) where: Base-Base interactions energy: -32.298 where: short stacking energy: -28.865 Base-Backbone interact. energy: -1.120 local terms energy: -37.712695 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -72.542699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.542699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.542699 (E_RNA) where: Base-Base interactions energy: -24.145 where: short stacking energy: -24.145 Base-Backbone interact. energy: 0.853 local terms energy: -49.250075 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -9.170 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -185.950970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.950970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.950970 (E_RNA) where: Base-Base interactions energy: -117.571 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.007 local terms energy: -68.373209 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -11.288 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -165.267846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.267846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.267846 (E_RNA) where: Base-Base interactions energy: -100.962 where: short stacking energy: -55.962 Base-Backbone interact. energy: -0.004 local terms energy: -64.302547 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -160.429676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.429676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.429676 (E_RNA) where: Base-Base interactions energy: -102.234 where: short stacking energy: -56.937 Base-Backbone interact. energy: -0.121 local terms energy: -58.074448 where: bonds (distance) C4'-P energy: -8.241 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -149.211161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.211161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.211161 (E_RNA) where: Base-Base interactions energy: -88.101 where: short stacking energy: -46.005 Base-Backbone interact. energy: -0.001 local terms energy: -61.109144 where: bonds (distance) C4'-P energy: -8.568 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -151.428337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.428337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.428337 (E_RNA) where: Base-Base interactions energy: -89.439 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.026 local terms energy: -61.963650 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -10.275 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -79.297744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.297744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.297744 (E_RNA) where: Base-Base interactions energy: -30.465 where: short stacking energy: -30.465 Base-Backbone interact. energy: -0.097 local terms energy: -48.735344 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -89.560755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.560755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.560755 (E_RNA) where: Base-Base interactions energy: -31.846 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.010 local terms energy: -57.704581 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -10.455 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -82.283552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.283552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.283552 (E_RNA) where: Base-Base interactions energy: -33.672 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.167 local terms energy: -48.444731 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -10.735 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -74.337215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.337215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.337215 (E_RNA) where: Base-Base interactions energy: -27.174 where: short stacking energy: -26.793 Base-Backbone interact. energy: -0.002 local terms energy: -47.161721 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -5.835 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: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -79.302082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.302082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.302082 (E_RNA) where: Base-Base interactions energy: -30.907 where: short stacking energy: -18.775 Base-Backbone interact. energy: -0.108 local terms energy: -48.286603 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -8.011 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -185.309878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.309878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.309878 (E_RNA) where: Base-Base interactions energy: -115.891 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.001 local terms energy: -69.417647 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -164.665122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.665122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.665122 (E_RNA) where: Base-Base interactions energy: -108.946 where: short stacking energy: -44.275 Base-Backbone interact. energy: -0.173 local terms energy: -55.545894 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -165.823107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.823107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.823107 (E_RNA) where: Base-Base interactions energy: -101.987 where: short stacking energy: -60.778 Base-Backbone interact. energy: -0.049 local terms energy: -63.786875 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -158.592335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.592335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.592335 (E_RNA) where: Base-Base interactions energy: -91.890 where: short stacking energy: -58.428 Base-Backbone interact. energy: -0.013 local terms energy: -66.688826 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -155.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.307088 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -48.157 Base-Backbone interact. energy: -0.017 local terms energy: -59.336942 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -10.424 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -75.762577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.762577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.762577 (E_RNA) where: Base-Base interactions energy: -31.158 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.176 local terms energy: -44.428527 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -89.707215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.707215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.707215 (E_RNA) where: Base-Base interactions energy: -37.178 where: short stacking energy: -32.094 Base-Backbone interact. energy: -0.538 local terms energy: -51.990587 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -82.545935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.545935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.545935 (E_RNA) where: Base-Base interactions energy: -36.060 where: short stacking energy: -30.788 Base-Backbone interact. energy: -0.211 local terms energy: -46.275734 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -2.638 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -77.059328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.059328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.059328 (E_RNA) where: Base-Base interactions energy: -25.784 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.177 local terms energy: -51.097780 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -5.300 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -75.134875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.134875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.134875 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -24.751 Base-Backbone interact. energy: -0.004 local terms energy: -36.233784 where: bonds (distance) C4'-P energy: -8.717 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -9.934 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -174.323643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.323643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.323643 (E_RNA) where: Base-Base interactions energy: -102.074 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.026 local terms energy: -72.223421 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -161.703565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.703565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.703565 (E_RNA) where: Base-Base interactions energy: -101.076 where: short stacking energy: -57.381 Base-Backbone interact. energy: -0.018 local terms energy: -60.608906 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -156.021228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.021228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.021228 (E_RNA) where: Base-Base interactions energy: -95.749 where: short stacking energy: -51.764 Base-Backbone interact. energy: 0.530 local terms energy: -60.802508 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -15.178 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -164.758453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.758453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.758453 (E_RNA) where: Base-Base interactions energy: -99.395 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.055 local terms energy: -65.308187 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -7.764 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: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -102.465883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.465883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.465883 (E_RNA) where: Base-Base interactions energy: -56.659 where: short stacking energy: -28.119 Base-Backbone interact. energy: 0.092 local terms energy: -45.899246 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -1.939 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -139.669324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.669324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.669324 (E_RNA) where: Base-Base interactions energy: -81.280 where: short stacking energy: -42.627 Base-Backbone interact. energy: -0.107 local terms energy: -58.282269 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -12.245 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -83.530501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.530501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.530501 (E_RNA) where: Base-Base interactions energy: -36.657 where: short stacking energy: -30.627 Base-Backbone interact. energy: -0.061 local terms energy: -46.812546 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -88.230536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.230536 (E_RNA) where: Base-Base interactions energy: -40.339 where: short stacking energy: -31.981 Base-Backbone interact. energy: -0.157 local terms energy: -47.734047 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -76.236912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.236912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.236912 (E_RNA) where: Base-Base interactions energy: -28.378 where: short stacking energy: -28.378 Base-Backbone interact. energy: -0.052 local terms energy: -47.806680 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -72.467888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.467888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.467888 (E_RNA) where: Base-Base interactions energy: -34.282 where: short stacking energy: -34.282 Base-Backbone interact. energy: -0.015 local terms energy: -38.170652 where: bonds (distance) C4'-P energy: -5.135 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -3.287 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -174.166004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.166004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.166004 (E_RNA) where: Base-Base interactions energy: -113.577 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.165 local terms energy: -60.424310 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -10.019 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: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -158.471726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.471726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.471726 (E_RNA) where: Base-Base interactions energy: -100.752 where: short stacking energy: -54.389 Base-Backbone interact. energy: -0.502 local terms energy: -57.217591 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -157.773254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.773254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.773254 (E_RNA) where: Base-Base interactions energy: -95.785 where: short stacking energy: -42.925 Base-Backbone interact. energy: -0.096 local terms energy: -61.891887 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -152.745552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.745552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.745552 (E_RNA) where: Base-Base interactions energy: -98.728 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.001 local terms energy: -54.017361 where: bonds (distance) C4'-P energy: -7.678 bonds (distance) P-C4' energy: -9.253 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -10.037 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -117.635889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.635889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.635889 (E_RNA) where: Base-Base interactions energy: -60.164 where: short stacking energy: -39.873 Base-Backbone interact. energy: -0.006 local terms energy: -57.465608 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -152.302779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.302779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.302779 (E_RNA) where: Base-Base interactions energy: -93.909 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.843 local terms energy: -57.550942 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -107.448805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.448805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.448805 (E_RNA) where: Base-Base interactions energy: -47.223 where: short stacking energy: -47.223 Base-Backbone interact. energy: -0.089 local terms energy: -60.136476 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -14.639 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -73.416150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.416150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.416150 (E_RNA) where: Base-Base interactions energy: -28.184 where: short stacking energy: -13.562 Base-Backbone interact. energy: -0.040 local terms energy: -45.191723 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -4.408 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: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -72.667928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.667928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.667928 (E_RNA) where: Base-Base interactions energy: -32.257 where: short stacking energy: -25.842 Base-Backbone interact. energy: -0.007 local terms energy: -40.403909 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -68.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.052520 (E_RNA) where: Base-Base interactions energy: -25.780 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.049 local terms energy: -42.223823 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -161.940353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.940353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.940353 (E_RNA) where: Base-Base interactions energy: -100.118 where: short stacking energy: -56.117 Base-Backbone interact. energy: -0.034 local terms energy: -61.788101 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -180.472470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.472470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.472470 (E_RNA) where: Base-Base interactions energy: -118.967 where: short stacking energy: -55.686 Base-Backbone interact. energy: 0.020 local terms energy: -61.525309 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -14.765 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -151.220118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.220118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.220118 (E_RNA) where: Base-Base interactions energy: -91.484 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.130 local terms energy: -59.606361 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -151.560379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.560379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.560379 (E_RNA) where: Base-Base interactions energy: -96.030 where: short stacking energy: -52.809 Base-Backbone interact. energy: -0.006 local terms energy: -55.525204 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -7.889 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -14.631 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -136.689900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.689900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.689900 (E_RNA) where: Base-Base interactions energy: -81.031 where: short stacking energy: -38.696 Base-Backbone interact. energy: -0.132 local terms energy: -55.526934 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -89.989790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.989790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.989790 (E_RNA) where: Base-Base interactions energy: -37.863 where: short stacking energy: -37.863 Base-Backbone interact. energy: -0.062 local terms energy: -52.064505 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -81.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.661870 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -17.467 Base-Backbone interact. energy: 1.310 local terms energy: -47.199037 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -69.870260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.870260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.870260 (E_RNA) where: Base-Base interactions energy: -24.596 where: short stacking energy: -24.596 Base-Backbone interact. energy: -0.098 local terms energy: -45.175863 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -76.546396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.546396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.546396 (E_RNA) where: Base-Base interactions energy: -33.347 where: short stacking energy: -33.325 Base-Backbone interact. energy: -0.066 local terms energy: -43.134165 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -68.790014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.790014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.790014 (E_RNA) where: Base-Base interactions energy: -25.538 where: short stacking energy: -25.538 Base-Backbone interact. energy: -0.062 local terms energy: -43.190608 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -7.553 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -6.033 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: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -164.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.596405 (E_RNA) where: Base-Base interactions energy: -104.705 where: short stacking energy: -49.115 Base-Backbone interact. energy: -0.212 local terms energy: -59.680029 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -160.563673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.563673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.563673 (E_RNA) where: Base-Base interactions energy: -101.604 where: short stacking energy: -52.833 Base-Backbone interact. energy: -0.194 local terms energy: -58.766004 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -170.737113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.737113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.737113 (E_RNA) where: Base-Base interactions energy: -114.653 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.085 local terms energy: -55.998938 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.354 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -159.565741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.565741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.565741 (E_RNA) where: Base-Base interactions energy: -95.054 where: short stacking energy: -47.206 Base-Backbone interact. energy: 1.391 local terms energy: -65.902958 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -11.273 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -156.536184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.536184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.536184 (E_RNA) where: Base-Base interactions energy: -102.905 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.024 local terms energy: -53.606723 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -91.706212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.706212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.706212 (E_RNA) where: Base-Base interactions energy: -45.655 where: short stacking energy: -24.138 Base-Backbone interact. energy: -0.036 local terms energy: -46.015154 where: bonds (distance) C4'-P energy: -4.991 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -84.355131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.355131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.355131 (E_RNA) where: Base-Base interactions energy: -33.552 where: short stacking energy: -24.329 Base-Backbone interact. energy: -0.058 local terms energy: -50.745442 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -8.018 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -82.653329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.653329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.653329 (E_RNA) where: Base-Base interactions energy: -35.218 where: short stacking energy: -31.302 Base-Backbone interact. energy: -0.046 local terms energy: -47.389638 where: bonds (distance) C4'-P energy: -7.802 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -6.972 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -85.234157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.234157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.234157 (E_RNA) where: Base-Base interactions energy: -34.497 where: short stacking energy: -34.497 Base-Backbone interact. energy: -0.149 local terms energy: -50.587495 where: bonds (distance) C4'-P energy: -5.855 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -67.451977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.451977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.451977 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.725 Base-Backbone interact. energy: -0.133 local terms energy: -46.466650 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -170.975997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.975997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.975997 (E_RNA) where: Base-Base interactions energy: -101.948 where: short stacking energy: -59.876 Base-Backbone interact. energy: -0.762 local terms energy: -68.265739 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -7.727 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: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -162.011514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.011514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.011514 (E_RNA) where: Base-Base interactions energy: -99.405 where: short stacking energy: -47.175 Base-Backbone interact. energy: -0.030 local terms energy: -62.576685 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -12.736 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -180.827826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.827826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.827826 (E_RNA) where: Base-Base interactions energy: -121.216 where: short stacking energy: -37.355 Base-Backbone interact. energy: -1.292 local terms energy: -58.320496 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -155.555579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.555579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.555579 (E_RNA) where: Base-Base interactions energy: -96.032 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.030 local terms energy: -59.494111 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -6.448 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: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -91.882301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.882301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.882301 (E_RNA) where: Base-Base interactions energy: -44.798 where: short stacking energy: -36.941 Base-Backbone interact. energy: -0.054 local terms energy: -47.030591 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -150.836411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.836411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.836411 (E_RNA) where: Base-Base interactions energy: -91.918 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.336 local terms energy: -58.582874 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -13.348 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -79.685260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.685260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.685260 (E_RNA) where: Base-Base interactions energy: -30.949 where: short stacking energy: -27.054 Base-Backbone interact. energy: -0.037 local terms energy: -48.699488 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -77.690325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.690325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.690325 (E_RNA) where: Base-Base interactions energy: -32.297 where: short stacking energy: -17.460 Base-Backbone interact. energy: -0.106 local terms energy: -45.286813 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -79.344895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.344895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.344895 (E_RNA) where: Base-Base interactions energy: -26.922 where: short stacking energy: -26.922 Base-Backbone interact. energy: -0.010 local terms energy: -52.412912 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -79.765736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.765736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.765736 (E_RNA) where: Base-Base interactions energy: -33.039 where: short stacking energy: -28.416 Base-Backbone interact. energy: -0.373 local terms energy: -46.353021 where: bonds (distance) C4'-P energy: -7.131 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -163.595328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.595328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.595328 (E_RNA) where: Base-Base interactions energy: -108.590 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.302 local terms energy: -54.703455 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -187.577142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.577142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.577142 (E_RNA) where: Base-Base interactions energy: -127.455 where: short stacking energy: -45.256 Base-Backbone interact. energy: 1.653 local terms energy: -61.774832 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -161.236437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.236437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.236437 (E_RNA) where: Base-Base interactions energy: -96.949 where: short stacking energy: -57.541 Base-Backbone interact. energy: -0.000 local terms energy: -64.287233 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -9.863 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -166.876584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.876584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.876584 (E_RNA) where: Base-Base interactions energy: -107.304 where: short stacking energy: -60.527 Base-Backbone interact. energy: -0.002 local terms energy: -59.570878 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -78.742328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.742328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.742328 (E_RNA) where: Base-Base interactions energy: -29.041 where: short stacking energy: -25.685 Base-Backbone interact. energy: -0.057 local terms energy: -49.644026 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -159.205308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.205308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.205308 (E_RNA) where: Base-Base interactions energy: -105.062 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.100 local terms energy: -54.043591 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -72.573228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.573228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.573228 (E_RNA) where: Base-Base interactions energy: -29.627 where: short stacking energy: -29.627 Base-Backbone interact. energy: -0.097 local terms energy: -42.849209 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -77.645926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.645926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.645926 (E_RNA) where: Base-Base interactions energy: -30.694 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.116 local terms energy: -46.835670 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -3.903 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -79.539713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.539713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.539713 (E_RNA) where: Base-Base interactions energy: -36.278 where: short stacking energy: -29.289 Base-Backbone interact. energy: -0.101 local terms energy: -43.160755 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -64.260263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.260263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.260263 (E_RNA) where: Base-Base interactions energy: -19.330 where: short stacking energy: -19.172 Base-Backbone interact. energy: -0.037 local terms energy: -44.892850 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -180.223238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.223238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.223238 (E_RNA) where: Base-Base interactions energy: -120.884 where: short stacking energy: -41.878 Base-Backbone interact. energy: -1.258 local terms energy: -58.080668 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -173.615771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.615771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.615771 (E_RNA) where: Base-Base interactions energy: -120.728 where: short stacking energy: -46.640 Base-Backbone interact. energy: 0.189 local terms energy: -53.076364 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -156.004396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.004396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.004396 (E_RNA) where: Base-Base interactions energy: -95.059 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.014 local terms energy: -60.931507 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -13.231 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: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -143.931428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.931428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.931428 (E_RNA) where: Base-Base interactions energy: -92.543 where: short stacking energy: -47.568 Base-Backbone interact. energy: -0.011 local terms energy: -51.377280 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -148.694792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.694792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.694792 (E_RNA) where: Base-Base interactions energy: -97.264 where: short stacking energy: -33.650 Base-Backbone interact. energy: -0.074 local terms energy: -51.356502 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -98.074635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.074635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.074635 (E_RNA) where: Base-Base interactions energy: -42.929 where: short stacking energy: -42.786 Base-Backbone interact. energy: -0.044 local terms energy: -55.101408 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -80.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.001464 (E_RNA) where: Base-Base interactions energy: -27.950 where: short stacking energy: -26.749 Base-Backbone interact. energy: -0.096 local terms energy: -51.955563 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -9.427 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -92.826429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.826429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.826429 (E_RNA) where: Base-Base interactions energy: -49.525 where: short stacking energy: -24.259 Base-Backbone interact. energy: -0.533 local terms energy: -42.768907 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -5.118 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: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -84.685670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.685670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.685670 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -36.398 Base-Backbone interact. energy: -0.061 local terms energy: -48.041692 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -64.317367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.317367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.317367 (E_RNA) where: Base-Base interactions energy: -20.808 where: short stacking energy: -15.391 Base-Backbone interact. energy: -0.166 local terms energy: -43.343220 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -177.046836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.046836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.046836 (E_RNA) where: Base-Base interactions energy: -127.568 where: short stacking energy: -44.166 Base-Backbone interact. energy: -0.071 local terms energy: -49.408608 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -190.685405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.685405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.685405 (E_RNA) where: Base-Base interactions energy: -125.174 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.866 local terms energy: -64.645489 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -10.708 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -151.298848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.298848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.298848 (E_RNA) where: Base-Base interactions energy: -91.655 where: short stacking energy: -47.801 Base-Backbone interact. energy: 0.553 local terms energy: -60.196617 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -152.666587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.666587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.666587 (E_RNA) where: Base-Base interactions energy: -92.868 where: short stacking energy: -53.119 Base-Backbone interact. energy: -0.002 local terms energy: -59.796026 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -9.452 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -166.282204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.282204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.282204 (E_RNA) where: Base-Base interactions energy: -108.721 where: short stacking energy: -55.267 Base-Backbone interact. energy: -0.054 local terms energy: -57.507128 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -79.116624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.116624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.116624 (E_RNA) where: Base-Base interactions energy: -32.693 where: short stacking energy: -32.693 Base-Backbone interact. energy: -0.191 local terms energy: -46.232303 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -89.689468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.689468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.689468 (E_RNA) where: Base-Base interactions energy: -44.602 where: short stacking energy: -14.665 Base-Backbone interact. energy: -0.414 local terms energy: -44.673520 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: 1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -74.421243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.421243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.421243 (E_RNA) where: Base-Base interactions energy: -30.965 where: short stacking energy: -21.244 Base-Backbone interact. energy: -0.211 local terms energy: -43.245235 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -2.620 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: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -70.760805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.760805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.760805 (E_RNA) where: Base-Base interactions energy: -33.011 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.063 local terms energy: -37.687062 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -68.791522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.791522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.791522 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -20.208 Base-Backbone interact. energy: -0.233 local terms energy: -31.999155 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -9.172 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -7.133 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -186.263636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.263636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.263636 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -53.868 Base-Backbone interact. energy: 0.080 local terms energy: -63.877186 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -170.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.978631 (E_RNA) where: Base-Base interactions energy: -107.775 where: short stacking energy: -51.883 Base-Backbone interact. energy: -0.001 local terms energy: -63.202806 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -15.882 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -159.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.922108 (E_RNA) where: Base-Base interactions energy: -92.683 where: short stacking energy: -50.387 Base-Backbone interact. energy: -0.332 local terms energy: -66.907185 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -153.001666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.001666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.001666 (E_RNA) where: Base-Base interactions energy: -94.981 where: short stacking energy: -50.523 Base-Backbone interact. energy: -0.071 local terms energy: -57.949030 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -157.220892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.220892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.220892 (E_RNA) where: Base-Base interactions energy: -96.297 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.086 local terms energy: -60.837607 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -103.749803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.749803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.749803 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.118 local terms energy: -50.602878 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -5.467 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -10.333 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -86.739073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.739073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.739073 (E_RNA) where: Base-Base interactions energy: -42.020 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.098 local terms energy: -44.621294 where: bonds (distance) C4'-P energy: -6.676 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -73.426245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.426245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.426245 (E_RNA) where: Base-Base interactions energy: -24.266 where: short stacking energy: -22.530 Base-Backbone interact. energy: -0.139 local terms energy: -49.020845 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -72.478520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.478520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.478520 (E_RNA) where: Base-Base interactions energy: -28.217 where: short stacking energy: -28.217 Base-Backbone interact. energy: 0.554 local terms energy: -44.814741 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -65.885720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.885720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.885720 (E_RNA) where: Base-Base interactions energy: -23.383 where: short stacking energy: -20.319 Base-Backbone interact. energy: -0.153 local terms energy: -42.350109 where: bonds (distance) C4'-P energy: -7.860 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -184.999256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.999256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.999256 (E_RNA) where: Base-Base interactions energy: -120.920 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.407 local terms energy: -63.672127 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -163.963426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.963426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.963426 (E_RNA) where: Base-Base interactions energy: -99.121 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.132 local terms energy: -64.710933 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -154.473957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.473957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.473957 (E_RNA) where: Base-Base interactions energy: -91.779 where: short stacking energy: -50.672 Base-Backbone interact. energy: -0.003 local terms energy: -62.691874 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -3.627 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -165.887532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.887532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.887532 (E_RNA) where: Base-Base interactions energy: -102.159 where: short stacking energy: -61.479 Base-Backbone interact. energy: -0.001 local terms energy: -63.727245 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -141.924235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.924235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.924235 (E_RNA) where: Base-Base interactions energy: -85.948 where: short stacking energy: -42.163 Base-Backbone interact. energy: -0.090 local terms energy: -55.886152 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -11.356 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -113.050121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.050121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.050121 (E_RNA) where: Base-Base interactions energy: -61.624 where: short stacking energy: -36.378 Base-Backbone interact. energy: -0.085 local terms energy: -51.340567 where: bonds (distance) C4'-P energy: -8.183 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -11.318 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -91.656035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.656035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.656035 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -37.114 Base-Backbone interact. energy: -0.007 local terms energy: -54.535154 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -84.204554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.204554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.204554 (E_RNA) where: Base-Base interactions energy: -34.400 where: short stacking energy: -34.400 Base-Backbone interact. energy: -0.003 local terms energy: -49.801400 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -76.960984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.960984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.960984 (E_RNA) where: Base-Base interactions energy: -32.639 where: short stacking energy: -18.876 Base-Backbone interact. energy: -0.216 local terms energy: -44.106540 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -11.032 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -66.703441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.703441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.703441 (E_RNA) where: Base-Base interactions energy: -29.581 where: short stacking energy: -24.453 Base-Backbone interact. energy: -0.024 local terms energy: -37.098693 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -180.677254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.677254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.677254 (E_RNA) where: Base-Base interactions energy: -118.989 where: short stacking energy: -55.921 Base-Backbone interact. energy: -0.297 local terms energy: -61.390370 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -10.898 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -186.002518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.002518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.002518 (E_RNA) where: Base-Base interactions energy: -121.187 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.364 local terms energy: -64.452126 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -166.689275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.689275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.689275 (E_RNA) where: Base-Base interactions energy: -102.278 where: short stacking energy: -52.416 Base-Backbone interact. energy: -0.013 local terms energy: -64.398340 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -15.880 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -168.731352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.731352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.731352 (E_RNA) where: Base-Base interactions energy: -102.729 where: short stacking energy: -54.900 Base-Backbone interact. energy: -0.911 local terms energy: -65.090847 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -7.590 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -142.918516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.918516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.918516 (E_RNA) where: Base-Base interactions energy: -91.543 where: short stacking energy: -34.211 Base-Backbone interact. energy: -0.013 local terms energy: -51.362341 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -81.798937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.798937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.798937 (E_RNA) where: Base-Base interactions energy: -31.024 where: short stacking energy: -24.499 Base-Backbone interact. energy: -0.247 local terms energy: -50.528312 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -1.969 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -84.568939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.568939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.568939 (E_RNA) where: Base-Base interactions energy: -36.930 where: short stacking energy: -26.585 Base-Backbone interact. energy: -0.172 local terms energy: -47.467200 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -74.414608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.414608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.414608 (E_RNA) where: Base-Base interactions energy: -36.626 where: short stacking energy: -20.025 Base-Backbone interact. energy: -0.109 local terms energy: -37.679507 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -5.130 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: 0.982 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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -81.097395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.097395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.097395 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -33.300 Base-Backbone interact. energy: -0.032 local terms energy: -40.635310 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -9.093 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -5.549 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -71.704334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.704334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.704334 (E_RNA) where: Base-Base interactions energy: -25.719 where: short stacking energy: -24.747 Base-Backbone interact. energy: -0.139 local terms energy: -45.846439 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -177.038555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.038555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.038555 (E_RNA) where: Base-Base interactions energy: -116.177 where: short stacking energy: -47.185 Base-Backbone interact. energy: 0.013 local terms energy: -60.875222 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -170.035975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.035975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.035975 (E_RNA) where: Base-Base interactions energy: -110.973 where: short stacking energy: -48.103 Base-Backbone interact. energy: -0.064 local terms energy: -58.999579 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -184.685371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.685371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.685371 (E_RNA) where: Base-Base interactions energy: -116.550 where: short stacking energy: -49.343 Base-Backbone interact. energy: -0.356 local terms energy: -67.779850 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -172.511940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.511940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.511940 (E_RNA) where: Base-Base interactions energy: -110.294 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.072 local terms energy: -62.146181 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -142.974895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.974895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.974895 (E_RNA) where: Base-Base interactions energy: -88.210 where: short stacking energy: -45.808 Base-Backbone interact. energy: -0.476 local terms energy: -54.288865 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -11.495 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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -116.748919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748919 (E_RNA) where: Base-Base interactions energy: -61.772 where: short stacking energy: -35.516 Base-Backbone interact. energy: -0.145 local terms energy: -54.832226 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -5.479 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -86.066153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.066153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.066153 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -20.349 Base-Backbone interact. energy: 0.849 local terms energy: -47.135661 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -84.905022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.905022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.905022 (E_RNA) where: Base-Base interactions energy: -30.270 where: short stacking energy: -25.147 Base-Backbone interact. energy: -0.013 local terms energy: -54.621941 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -9.263 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -73.772460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.772460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.772460 (E_RNA) where: Base-Base interactions energy: -28.056 where: short stacking energy: -23.892 Base-Backbone interact. energy: -0.050 local terms energy: -45.666385 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -7.290 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -74.930118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.930118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.930118 (E_RNA) where: Base-Base interactions energy: -31.746 where: short stacking energy: -31.167 Base-Backbone interact. energy: -0.295 local terms energy: -42.889044 where: bonds (distance) C4'-P energy: -6.804 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -6.512 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -181.218956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.218956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.218956 (E_RNA) where: Base-Base interactions energy: -120.473 where: short stacking energy: -51.358 Base-Backbone interact. energy: -0.360 local terms energy: -60.386599 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -176.053984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.053984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.053984 (E_RNA) where: Base-Base interactions energy: -114.749 where: short stacking energy: -46.196 Base-Backbone interact. energy: -0.080 local terms energy: -61.225048 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -11.885 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -178.722637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.722637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.722637 (E_RNA) where: Base-Base interactions energy: -111.379 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.000 local terms energy: -67.342887 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -4.833 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -165.430674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.430674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.430674 (E_RNA) where: Base-Base interactions energy: -109.368 where: short stacking energy: -42.833 Base-Backbone interact. energy: 0.584 local terms energy: -56.646579 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -9.002 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -122.879461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.879461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.879461 (E_RNA) where: Base-Base interactions energy: -69.643 where: short stacking energy: -42.514 Base-Backbone interact. energy: -0.082 local terms energy: -53.154745 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -144.302536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.302536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.302536 (E_RNA) where: Base-Base interactions energy: -80.735 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.001 local terms energy: -63.566686 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -8.380 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -81.987094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.987094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.987094 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -20.423 Base-Backbone interact. energy: -0.078 local terms energy: -45.392728 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -11.421 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: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -76.408680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.408680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.408680 (E_RNA) where: Base-Base interactions energy: -34.477 where: short stacking energy: -20.689 Base-Backbone interact. energy: -0.855 local terms energy: -41.077386 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -8.700 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -83.852840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.852840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.852840 (E_RNA) where: Base-Base interactions energy: -25.188 where: short stacking energy: -25.188 Base-Backbone interact. energy: -0.000 local terms energy: -58.664394 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -63.827561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.827561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.827561 (E_RNA) where: Base-Base interactions energy: -17.928 where: short stacking energy: -16.680 Base-Backbone interact. energy: -0.149 local terms energy: -45.751165 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -172.080224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.080224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.080224 (E_RNA) where: Base-Base interactions energy: -109.847 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.333 local terms energy: -61.899837 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -10.551 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: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -169.840026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.840026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.840026 (E_RNA) where: Base-Base interactions energy: -104.507 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.010 local terms energy: -65.322879 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -16.393 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -172.052512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.052512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.052512 (E_RNA) where: Base-Base interactions energy: -109.039 where: short stacking energy: -48.188 Base-Backbone interact. energy: -0.031 local terms energy: -62.982755 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -169.420786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.420786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.420786 (E_RNA) where: Base-Base interactions energy: -114.725 where: short stacking energy: -52.928 Base-Backbone interact. energy: -0.068 local terms energy: -54.627859 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -11.789 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -127.286897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.286897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.286897 (E_RNA) where: Base-Base interactions energy: -73.785 where: short stacking energy: -36.490 Base-Backbone interact. energy: 0.370 local terms energy: -53.872653 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -137.887152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.887152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.887152 (E_RNA) where: Base-Base interactions energy: -82.105 where: short stacking energy: -43.717 Base-Backbone interact. energy: -0.282 local terms energy: -55.500242 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -5.931 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -84.477586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.477586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.477586 (E_RNA) where: Base-Base interactions energy: -31.081 where: short stacking energy: -27.875 Base-Backbone interact. energy: -0.092 local terms energy: -53.305358 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -3.863 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: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -75.849135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.849135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.849135 (E_RNA) where: Base-Base interactions energy: -31.354 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.070 local terms energy: -44.425239 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: 1.720 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -79.874597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.874597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.874597 (E_RNA) where: Base-Base interactions energy: -28.672 where: short stacking energy: -25.091 Base-Backbone interact. energy: -0.098 local terms energy: -51.104897 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -69.318469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.318469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.318469 (E_RNA) where: Base-Base interactions energy: -27.820 where: short stacking energy: -20.398 Base-Backbone interact. energy: -0.067 local terms energy: -41.430706 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -182.791288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.791288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.791288 (E_RNA) where: Base-Base interactions energy: -118.591 where: short stacking energy: -63.325 Base-Backbone interact. energy: -0.007 local terms energy: -64.192962 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -17.177 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -174.150299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.150299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.150299 (E_RNA) where: Base-Base interactions energy: -114.456 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.822 local terms energy: -58.872832 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -168.179263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.179263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.179263 (E_RNA) where: Base-Base interactions energy: -109.088 where: short stacking energy: -53.261 Base-Backbone interact. energy: -0.073 local terms energy: -59.018771 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -163.367486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.367486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.367486 (E_RNA) where: Base-Base interactions energy: -102.672 where: short stacking energy: -44.061 Base-Backbone interact. energy: -0.013 local terms energy: -60.682380 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -9.652 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -147.208126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.208126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.208126 (E_RNA) where: Base-Base interactions energy: -86.327 where: short stacking energy: -48.142 Base-Backbone interact. energy: -0.068 local terms energy: -60.813416 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -133.692544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.692544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.692544 (E_RNA) where: Base-Base interactions energy: -78.835 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.284 local terms energy: -54.573774 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -79.873718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.873718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.873718 (E_RNA) where: Base-Base interactions energy: -33.454 where: short stacking energy: -25.549 Base-Backbone interact. energy: -0.101 local terms energy: -46.319446 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -76.968989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.968989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.968989 (E_RNA) where: Base-Base interactions energy: -32.215 where: short stacking energy: -28.639 Base-Backbone interact. energy: -0.059 local terms energy: -44.695119 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -3.685 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -71.415917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.415917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.415917 (E_RNA) where: Base-Base interactions energy: -26.502 where: short stacking energy: -26.502 Base-Backbone interact. energy: -0.171 local terms energy: -44.743804 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -70.275390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.275390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.275390 (E_RNA) where: Base-Base interactions energy: -27.084 where: short stacking energy: -24.918 Base-Backbone interact. energy: -0.077 local terms energy: -43.114475 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -178.918555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.918555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.918555 (E_RNA) where: Base-Base interactions energy: -114.143 where: short stacking energy: -55.414 Base-Backbone interact. energy: -0.021 local terms energy: -64.753966 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -18.935 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -175.517646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.517646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.517646 (E_RNA) where: Base-Base interactions energy: -114.197 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.005 local terms energy: -61.315683 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -155.350292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.350292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.350292 (E_RNA) where: Base-Base interactions energy: -92.639 where: short stacking energy: -52.921 Base-Backbone interact. energy: -0.093 local terms energy: -62.619148 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -157.383263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.383263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.383263 (E_RNA) where: Base-Base interactions energy: -98.062 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.002 local terms energy: -59.318980 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -12.842 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -139.854369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.854369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.854369 (E_RNA) where: Base-Base interactions energy: -81.868 where: short stacking energy: -43.320 Base-Backbone interact. energy: 0.338 local terms energy: -58.324494 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -15.096 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -96.915537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.915537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.915537 (E_RNA) where: Base-Base interactions energy: -43.420 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.010 local terms energy: -53.485470 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -9.767 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -101.310161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.310161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.310161 (E_RNA) where: Base-Base interactions energy: -52.065 where: short stacking energy: -25.615 Base-Backbone interact. energy: -0.879 local terms energy: -48.366169 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -86.147763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.147763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.147763 (E_RNA) where: Base-Base interactions energy: -33.191 where: short stacking energy: -32.258 Base-Backbone interact. energy: -0.001 local terms energy: -52.955309 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -84.701133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.701133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.701133 (E_RNA) where: Base-Base interactions energy: -43.584 where: short stacking energy: -29.542 Base-Backbone interact. energy: -1.498 local terms energy: -39.618579 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -70.013292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.013292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.013292 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.065 local terms energy: -46.756334 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -178.084358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.084358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.084358 (E_RNA) where: Base-Base interactions energy: -112.788 where: short stacking energy: -54.922 Base-Backbone interact. energy: -0.030 local terms energy: -65.266350 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -8.672 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: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -189.147668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.147668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.147668 (E_RNA) where: Base-Base interactions energy: -122.265 where: short stacking energy: -53.853 Base-Backbone interact. energy: -0.246 local terms energy: -66.636453 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -154.502832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.502832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.502832 (E_RNA) where: Base-Base interactions energy: -94.785 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.086 local terms energy: -59.632447 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -143.271460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.271460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.271460 (E_RNA) where: Base-Base interactions energy: -84.286 where: short stacking energy: -47.541 Base-Backbone interact. energy: -0.100 local terms energy: -58.885129 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -143.612153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.612153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.612153 (E_RNA) where: Base-Base interactions energy: -89.859 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.147 local terms energy: -53.606794 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -8.835 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -84.949281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.949281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.949281 (E_RNA) where: Base-Base interactions energy: -35.024 where: short stacking energy: -35.024 Base-Backbone interact. energy: -0.161 local terms energy: -49.763890 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -5.703 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -85.898144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.898144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.898144 (E_RNA) where: Base-Base interactions energy: -39.546 where: short stacking energy: -27.351 Base-Backbone interact. energy: -0.159 local terms energy: -46.193243 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -80.175040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.175040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.175040 (E_RNA) where: Base-Base interactions energy: -32.850 where: short stacking energy: -32.850 Base-Backbone interact. energy: 0.168 local terms energy: -47.493908 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -5.527 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -71.346638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.346638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.346638 (E_RNA) where: Base-Base interactions energy: -27.143 where: short stacking energy: -24.566 Base-Backbone interact. energy: -0.091 local terms energy: -44.112927 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -64.785700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.785700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.785700 (E_RNA) where: Base-Base interactions energy: -21.955 where: short stacking energy: -21.955 Base-Backbone interact. energy: -0.102 local terms energy: -42.728839 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -9.881 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -179.596422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.596422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.596422 (E_RNA) where: Base-Base interactions energy: -120.925 where: short stacking energy: -53.557 Base-Backbone interact. energy: -0.050 local terms energy: -58.622124 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -172.961369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.961369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.961369 (E_RNA) where: Base-Base interactions energy: -119.907 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.008 local terms energy: -53.046743 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -162.374175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.374175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.374175 (E_RNA) where: Base-Base interactions energy: -96.832 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.022 local terms energy: -65.520560 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -149.801504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.801504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.801504 (E_RNA) where: Base-Base interactions energy: -84.002 where: short stacking energy: -47.837 Base-Backbone interact. energy: -0.418 local terms energy: -65.381831 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -10.486 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: 71 Temperature: 1.100000 Total energy: -141.210776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.210776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.210776 (E_RNA) where: Base-Base interactions energy: -93.909 where: short stacking energy: -43.615 Base-Backbone interact. energy: -0.184 local terms energy: -47.117505 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -1.134 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -139.020007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.020007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.020007 (E_RNA) where: Base-Base interactions energy: -84.609 where: short stacking energy: -42.252 Base-Backbone interact. energy: 0.146 local terms energy: -54.556724 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -76.279692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.279692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.279692 (E_RNA) where: Base-Base interactions energy: -31.037 where: short stacking energy: -29.255 Base-Backbone interact. energy: -0.035 local terms energy: -45.207561 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -85.992647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.992647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.992647 (E_RNA) where: Base-Base interactions energy: -42.575 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.206 local terms energy: -43.211972 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -10.712 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -74.558688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.558688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.558688 (E_RNA) where: Base-Base interactions energy: -34.922 where: short stacking energy: -34.922 Base-Backbone interact. energy: 0.030 local terms energy: -39.666626 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -2.313 tors. eta vs tors. theta energy: -3.838 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -71.583193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.583193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.583193 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.075 local terms energy: -39.148676 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -191.873758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.873758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.873758 (E_RNA) where: Base-Base interactions energy: -130.201 where: short stacking energy: -55.646 Base-Backbone interact. energy: -0.137 local terms energy: -61.536477 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -169.220884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.220884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.220884 (E_RNA) where: Base-Base interactions energy: -115.374 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.002 local terms energy: -53.844526 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -5.642 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -160.429022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.429022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.429022 (E_RNA) where: Base-Base interactions energy: -99.534 where: short stacking energy: -44.339 Base-Backbone interact. energy: -0.014 local terms energy: -60.880391 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -159.210602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.210602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.210602 (E_RNA) where: Base-Base interactions energy: -98.403 where: short stacking energy: -49.029 Base-Backbone interact. energy: -0.147 local terms energy: -60.660476 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -145.705339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.705339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.705339 (E_RNA) where: Base-Base interactions energy: -89.136 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.018 local terms energy: -56.551343 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -11.654 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -138.390311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.390311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.390311 (E_RNA) where: Base-Base interactions energy: -84.459 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.426 local terms energy: -53.505804 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -83.728565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.728565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.728565 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -33.276 Base-Backbone interact. energy: 2.090 local terms energy: -47.357539 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -7.465 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -79.353080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.353080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.353080 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -31.002 Base-Backbone interact. energy: -0.172 local terms energy: -36.434793 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -10.241 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: 0.610 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -68.717382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.717382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.717382 (E_RNA) where: Base-Base interactions energy: -20.664 where: short stacking energy: -20.664 Base-Backbone interact. energy: -0.220 local terms energy: -47.833818 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -63.063714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.063714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.063714 (E_RNA) where: Base-Base interactions energy: -22.778 where: short stacking energy: -22.778 Base-Backbone interact. energy: -0.059 local terms energy: -40.226913 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -8.030 flat angles P-C4'-P energy: -8.618 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: 73 Temperature: 0.900000 Total energy: -183.624393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.624393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.624393 (E_RNA) where: Base-Base interactions energy: -125.610 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.198 local terms energy: -57.816251 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -5.098 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -180.176104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.176104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.176104 (E_RNA) where: Base-Base interactions energy: -119.872 where: short stacking energy: -54.548 Base-Backbone interact. energy: -0.068 local terms energy: -60.235855 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -159.460833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.460833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.460833 (E_RNA) where: Base-Base interactions energy: -97.003 where: short stacking energy: -46.419 Base-Backbone interact. energy: 0.150 local terms energy: -62.608159 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -147.750696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.750696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.750696 (E_RNA) where: Base-Base interactions energy: -87.098 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.112 local terms energy: -60.540680 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -11.387 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -142.867447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.867447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.867447 (E_RNA) where: Base-Base interactions energy: -86.681 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.045 local terms energy: -56.141997 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -142.428194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.428194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.428194 (E_RNA) where: Base-Base interactions energy: -96.676 where: short stacking energy: -34.216 Base-Backbone interact. energy: -0.413 local terms energy: -45.338913 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -75.775207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.775207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.775207 (E_RNA) where: Base-Base interactions energy: -30.078 where: short stacking energy: -19.176 Base-Backbone interact. energy: -0.426 local terms energy: -45.271851 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -5.785 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -62.339647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.339647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.339647 (E_RNA) where: Base-Base interactions energy: -19.036 where: short stacking energy: -13.360 Base-Backbone interact. energy: 0.445 local terms energy: -43.748796 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -5.210 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -66.812875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.812875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.812875 (E_RNA) where: Base-Base interactions energy: -26.691 where: short stacking energy: -21.228 Base-Backbone interact. energy: -1.423 local terms energy: -38.699747 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -7.840 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -79.880039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.880039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.880039 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -17.076 Base-Backbone interact. energy: 0.187 local terms energy: -44.669058 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -1.330 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -186.373069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.373069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.373069 (E_RNA) where: Base-Base interactions energy: -129.376 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.293 local terms energy: -56.703628 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -175.947540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.947540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.947540 (E_RNA) where: Base-Base interactions energy: -113.980 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.052 local terms energy: -61.915979 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -159.769948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.769948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.769948 (E_RNA) where: Base-Base interactions energy: -92.713 where: short stacking energy: -57.769 Base-Backbone interact. energy: -0.023 local terms energy: -67.034469 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -150.895524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.895524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.895524 (E_RNA) where: Base-Base interactions energy: -90.710 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.089 local terms energy: -60.096722 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -10.109 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -143.348705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.348705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.348705 (E_RNA) where: Base-Base interactions energy: -86.014 where: short stacking energy: -49.449 Base-Backbone interact. energy: 0.134 local terms energy: -57.468574 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -142.892427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.892427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.892427 (E_RNA) where: Base-Base interactions energy: -80.657 where: short stacking energy: -43.231 Base-Backbone interact. energy: -0.404 local terms energy: -61.831779 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -84.348687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.348687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.348687 (E_RNA) where: Base-Base interactions energy: -36.768 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.013 local terms energy: -47.567613 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -76.594747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.594747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.594747 (E_RNA) where: Base-Base interactions energy: -31.337 where: short stacking energy: -31.337 Base-Backbone interact. energy: -0.036 local terms energy: -45.222088 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -9.298 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -72.077278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.077278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.077278 (E_RNA) where: Base-Base interactions energy: -33.587 where: short stacking energy: -33.587 Base-Backbone interact. energy: -0.080 local terms energy: -38.410339 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -5.435 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -64.460835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.460835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.460835 (E_RNA) where: Base-Base interactions energy: -29.418 where: short stacking energy: -24.565 Base-Backbone interact. energy: -0.099 local terms energy: -34.942981 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: 1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -176.229776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.229776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.229776 (E_RNA) where: Base-Base interactions energy: -117.545 where: short stacking energy: -42.629 Base-Backbone interact. energy: -0.038 local terms energy: -58.646820 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -155.845698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.845698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.845698 (E_RNA) where: Base-Base interactions energy: -92.718 where: short stacking energy: -52.829 Base-Backbone interact. energy: -0.029 local terms energy: -63.098897 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -164.532906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.532906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.532906 (E_RNA) where: Base-Base interactions energy: -110.663 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.297 local terms energy: -53.572340 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.002 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -15.605 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -159.326758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.326758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.326758 (E_RNA) where: Base-Base interactions energy: -94.992 where: short stacking energy: -47.584 Base-Backbone interact. energy: -0.106 local terms energy: -64.228391 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -147.362686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.362686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.362686 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -53.452 Base-Backbone interact. energy: 1.117 local terms energy: -54.752716 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -7.185 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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -88.787976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.787976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.787976 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -20.437 Base-Backbone interact. energy: -0.008 local terms energy: -50.109575 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -5.727 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: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -147.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.662611 (E_RNA) where: Base-Base interactions energy: -84.252 where: short stacking energy: -46.595 Base-Backbone interact. energy: -0.002 local terms energy: -63.408270 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -12.829 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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -68.797687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.797687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.797687 (E_RNA) where: Base-Base interactions energy: -25.539 where: short stacking energy: -18.581 Base-Backbone interact. energy: -0.408 local terms energy: -42.851374 where: bonds (distance) C4'-P energy: -5.962 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -66.808807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.808807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.808807 (E_RNA) where: Base-Base interactions energy: -19.255 where: short stacking energy: -16.998 Base-Backbone interact. energy: -1.780 local terms energy: -45.774296 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -1.872 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -73.766866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.766866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.766866 (E_RNA) where: Base-Base interactions energy: -27.566 where: short stacking energy: -27.566 Base-Backbone interact. energy: -0.553 local terms energy: -45.647663 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -189.609550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.609550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.609550 (E_RNA) where: Base-Base interactions energy: -122.840 where: short stacking energy: -56.599 Base-Backbone interact. energy: 0.595 local terms energy: -67.365049 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -148.826906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.826906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.826906 (E_RNA) where: Base-Base interactions energy: -92.261 where: short stacking energy: -47.483 Base-Backbone interact. energy: -0.138 local terms energy: -56.428436 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -154.501626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.501626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.501626 (E_RNA) where: Base-Base interactions energy: -90.561 where: short stacking energy: -43.264 Base-Backbone interact. energy: -0.032 local terms energy: -63.908926 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -165.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.016351 (E_RNA) where: Base-Base interactions energy: -94.666 where: short stacking energy: -44.058 Base-Backbone interact. energy: -0.140 local terms energy: -70.209987 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -11.598 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: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -150.651097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.651097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.651097 (E_RNA) where: Base-Base interactions energy: -92.950 where: short stacking energy: -52.236 Base-Backbone interact. energy: -0.058 local terms energy: -57.643790 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -86.949804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.949804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.949804 (E_RNA) where: Base-Base interactions energy: -38.383 where: short stacking energy: -25.685 Base-Backbone interact. energy: 0.344 local terms energy: -48.910871 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -131.848066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.848066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.848066 (E_RNA) where: Base-Base interactions energy: -81.726 where: short stacking energy: -36.969 Base-Backbone interact. energy: -0.075 local terms energy: -50.047015 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -69.233842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.233842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.233842 (E_RNA) where: Base-Base interactions energy: -21.851 where: short stacking energy: -19.216 Base-Backbone interact. energy: -0.154 local terms energy: -47.229295 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -77.518194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.518194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.518194 (E_RNA) where: Base-Base interactions energy: -36.032 where: short stacking energy: -25.944 Base-Backbone interact. energy: -0.132 local terms energy: -41.354322 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -62.687713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.687713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.687713 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -26.360 Base-Backbone interact. energy: -0.026 local terms energy: -36.301599 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -175.712277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.712277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.712277 (E_RNA) where: Base-Base interactions energy: -117.572 where: short stacking energy: -59.037 Base-Backbone interact. energy: -0.111 local terms energy: -58.029343 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -159.011525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.011525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.011525 (E_RNA) where: Base-Base interactions energy: -100.800 where: short stacking energy: -50.511 Base-Backbone interact. energy: -0.628 local terms energy: -57.583948 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -9.721 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -160.296555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.296555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.296555 (E_RNA) where: Base-Base interactions energy: -104.572 where: short stacking energy: -48.003 Base-Backbone interact. energy: -0.015 local terms energy: -55.709356 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -9.822 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -155.650117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.650117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.650117 (E_RNA) where: Base-Base interactions energy: -99.869 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.004 local terms energy: -55.776639 where: bonds (distance) C4'-P energy: -5.863 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -9.398 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: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -144.829800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.829800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.829800 (E_RNA) where: Base-Base interactions energy: -94.768 where: short stacking energy: -39.936 Base-Backbone interact. energy: -0.097 local terms energy: -49.964952 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -7.251 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -148.796300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.796300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.796300 (E_RNA) where: Base-Base interactions energy: -93.893 where: short stacking energy: -56.290 Base-Backbone interact. energy: -0.478 local terms energy: -54.425714 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -8.579 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -80.543340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.543340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.543340 (E_RNA) where: Base-Base interactions energy: -40.766 where: short stacking energy: -31.210 Base-Backbone interact. energy: -0.108 local terms energy: -39.668855 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -7.508 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -84.451212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.451212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.451212 (E_RNA) where: Base-Base interactions energy: -36.509 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.197 local terms energy: -47.744772 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -0.893 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -69.818064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.818064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.818064 (E_RNA) where: Base-Base interactions energy: -25.841 where: short stacking energy: -25.841 Base-Backbone interact. energy: -0.074 local terms energy: -43.903047 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -66.937547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.937547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.937547 (E_RNA) where: Base-Base interactions energy: -22.754 where: short stacking energy: -21.507 Base-Backbone interact. energy: -0.156 local terms energy: -44.027651 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -174.469389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.469389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.469389 (E_RNA) where: Base-Base interactions energy: -108.627 where: short stacking energy: -58.550 Base-Backbone interact. energy: -1.305 local terms energy: -64.537308 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -160.889327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.889327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.889327 (E_RNA) where: Base-Base interactions energy: -102.122 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.130 local terms energy: -58.636978 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -170.518207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.518207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.518207 (E_RNA) where: Base-Base interactions energy: -113.736 where: short stacking energy: -42.354 Base-Backbone interact. energy: -0.268 local terms energy: -56.514577 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -148.086760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.086760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.086760 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -43.547 Base-Backbone interact. energy: -0.039 local terms energy: -60.340706 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -10.834 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -144.710418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.710418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.710418 (E_RNA) where: Base-Base interactions energy: -89.590 where: short stacking energy: -47.077 Base-Backbone interact. energy: -0.018 local terms energy: -55.102809 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -1.805 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -145.303520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.303520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.303520 (E_RNA) where: Base-Base interactions energy: -94.751 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.055 local terms energy: -50.497562 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -7.917 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -88.352185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.352185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.352185 (E_RNA) where: Base-Base interactions energy: -33.487 where: short stacking energy: -33.487 Base-Backbone interact. energy: -0.044 local terms energy: -54.821201 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -81.037169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.037169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.037169 (E_RNA) where: Base-Base interactions energy: -42.185 where: short stacking energy: -23.300 Base-Backbone interact. energy: -0.569 local terms energy: -38.282466 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -76.959802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.959802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.959802 (E_RNA) where: Base-Base interactions energy: -31.581 where: short stacking energy: -26.871 Base-Backbone interact. energy: -0.176 local terms energy: -45.202888 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -9.647 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -71.049251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.049251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.049251 (E_RNA) where: Base-Base interactions energy: -25.409 where: short stacking energy: -20.543 Base-Backbone interact. energy: -0.224 local terms energy: -45.415684 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -166.436428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.436428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.436428 (E_RNA) where: Base-Base interactions energy: -108.711 where: short stacking energy: -50.657 Base-Backbone interact. energy: -0.511 local terms energy: -57.214378 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -10.115 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: 79 Temperature: 0.950000 Total energy: -168.740542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.740542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.740542 (E_RNA) where: Base-Base interactions energy: -108.209 where: short stacking energy: -48.304 Base-Backbone interact. energy: -0.200 local terms energy: -60.331188 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -151.604554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.604554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.604554 (E_RNA) where: Base-Base interactions energy: -98.903 where: short stacking energy: -49.212 Base-Backbone interact. energy: 2.468 local terms energy: -55.169176 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -153.628388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.628388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.628388 (E_RNA) where: Base-Base interactions energy: -90.167 where: short stacking energy: -49.974 Base-Backbone interact. energy: -0.069 local terms energy: -63.392848 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -12.337 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -159.843576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.843576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.843576 (E_RNA) where: Base-Base interactions energy: -108.434 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.060 local terms energy: -51.349422 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -151.196017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.196017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.196017 (E_RNA) where: Base-Base interactions energy: -98.973 where: short stacking energy: -47.688 Base-Backbone interact. energy: -0.588 local terms energy: -51.635073 where: bonds (distance) C4'-P energy: -8.792 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -73.999631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.999631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.999631 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -26.082 Base-Backbone interact. energy: -0.811 local terms energy: -41.005015 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: 2.131 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -87.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.275238 (E_RNA) where: Base-Base interactions energy: -42.351 where: short stacking energy: -25.784 Base-Backbone interact. energy: -0.284 local terms energy: -44.640558 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -6.295 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -71.350950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.350950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.350950 (E_RNA) where: Base-Base interactions energy: -22.732 where: short stacking energy: -17.973 Base-Backbone interact. energy: -0.147 local terms energy: -48.472069 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -10.201 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -78.152642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.152642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.152642 (E_RNA) where: Base-Base interactions energy: -27.805 where: short stacking energy: -27.805 Base-Backbone interact. energy: -0.098 local terms energy: -50.249450 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -10.174 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -177.006483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.006483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.006483 (E_RNA) where: Base-Base interactions energy: -115.301 where: short stacking energy: -49.758 Base-Backbone interact. energy: -0.042 local terms energy: -61.664021 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -9.952 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -162.570286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.570286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.570286 (E_RNA) where: Base-Base interactions energy: -111.614 where: short stacking energy: -55.027 Base-Backbone interact. energy: -0.084 local terms energy: -50.872112 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -2.299 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -152.819029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.819029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.819029 (E_RNA) where: Base-Base interactions energy: -91.600 where: short stacking energy: -50.204 Base-Backbone interact. energy: -0.031 local terms energy: -61.188858 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -156.787103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.787103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.787103 (E_RNA) where: Base-Base interactions energy: -97.977 where: short stacking energy: -49.638 Base-Backbone interact. energy: -0.109 local terms energy: -58.701438 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -9.756 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -142.184496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.184496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.184496 (E_RNA) where: Base-Base interactions energy: -85.343 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.059 local terms energy: -56.782212 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -11.169 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -145.392700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.392700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.392700 (E_RNA) where: Base-Base interactions energy: -87.623 where: short stacking energy: -32.870 Base-Backbone interact. energy: -0.669 local terms energy: -57.101520 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -8.144 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -96.087938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.087938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.087938 (E_RNA) where: Base-Base interactions energy: -46.241 where: short stacking energy: -30.422 Base-Backbone interact. energy: -0.100 local terms energy: -49.746479 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -70.300822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.300822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.300822 (E_RNA) where: Base-Base interactions energy: -28.344 where: short stacking energy: -24.124 Base-Backbone interact. energy: -0.263 local terms energy: -41.694006 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: 1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -74.355291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.355291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.355291 (E_RNA) where: Base-Base interactions energy: -28.353 where: short stacking energy: -20.383 Base-Backbone interact. energy: -0.325 local terms energy: -45.677271 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -68.476480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.476480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.476480 (E_RNA) where: Base-Base interactions energy: -20.315 where: short stacking energy: -20.315 Base-Backbone interact. energy: -0.094 local terms energy: -48.067676 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -7.558 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -182.050450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.050450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.050450 (E_RNA) where: Base-Base interactions energy: -119.520 where: short stacking energy: -50.093 Base-Backbone interact. energy: -0.377 local terms energy: -62.153444 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -13.562 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -158.939787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.939787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.939787 (E_RNA) where: Base-Base interactions energy: -96.160 where: short stacking energy: -52.958 Base-Backbone interact. energy: -0.060 local terms energy: -62.720072 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -8.188 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: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -169.839901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.839901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.839901 (E_RNA) where: Base-Base interactions energy: -107.075 where: short stacking energy: -51.574 Base-Backbone interact. energy: -0.114 local terms energy: -62.651062 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -150.141407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.141407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.141407 (E_RNA) where: Base-Base interactions energy: -98.015 where: short stacking energy: -45.013 Base-Backbone interact. energy: -0.148 local terms energy: -51.979228 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -144.244910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.244910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.244910 (E_RNA) where: Base-Base interactions energy: -89.829 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.100 local terms energy: -54.316384 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -10.063 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -132.409639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.409639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.409639 (E_RNA) where: Base-Base interactions energy: -77.667 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.118 local terms energy: -54.624010 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -7.574 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -132.503526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.503526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.503526 (E_RNA) where: Base-Base interactions energy: -80.934 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.189 local terms energy: -51.379837 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -69.964496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.964496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.964496 (E_RNA) where: Base-Base interactions energy: -22.526 where: short stacking energy: -22.526 Base-Backbone interact. energy: -0.161 local terms energy: -47.276742 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: 1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -77.434291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.434291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.434291 (E_RNA) where: Base-Base interactions energy: -32.730 where: short stacking energy: -28.920 Base-Backbone interact. energy: -0.095 local terms energy: -44.609856 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -9.590 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -81.001121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.001121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.001121 (E_RNA) where: Base-Base interactions energy: -44.426 where: short stacking energy: -21.913 Base-Backbone interact. energy: -0.841 local terms energy: -35.734642 where: bonds (distance) C4'-P energy: -3.797 bonds (distance) P-C4' energy: -9.271 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -7.440 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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -172.532699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.532699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.532699 (E_RNA) where: Base-Base interactions energy: -115.148 where: short stacking energy: -48.512 Base-Backbone interact. energy: -0.203 local terms energy: -57.182349 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -158.414840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.414840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.414840 (E_RNA) where: Base-Base interactions energy: -94.964 where: short stacking energy: -50.878 Base-Backbone interact. energy: -0.136 local terms energy: -63.315489 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -12.667 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -171.598707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.598707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.598707 (E_RNA) where: Base-Base interactions energy: -115.053 where: short stacking energy: -46.296 Base-Backbone interact. energy: 0.872 local terms energy: -57.418025 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -164.875583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.875583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.875583 (E_RNA) where: Base-Base interactions energy: -104.082 where: short stacking energy: -49.958 Base-Backbone interact. energy: 0.775 local terms energy: -61.568465 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -8.759 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -146.723372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.723372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.723372 (E_RNA) where: Base-Base interactions energy: -93.211 where: short stacking energy: -40.186 Base-Backbone interact. energy: -0.068 local terms energy: -53.444552 where: bonds (distance) C4'-P energy: -6.888 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -139.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.332013 (E_RNA) where: Base-Base interactions energy: -87.295 where: short stacking energy: -37.216 Base-Backbone interact. energy: -0.108 local terms energy: -51.929030 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -139.032635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.032635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.032635 (E_RNA) where: Base-Base interactions energy: -85.951 where: short stacking energy: -41.806 Base-Backbone interact. energy: -0.034 local terms energy: -53.046753 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -78.394354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.394354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.394354 (E_RNA) where: Base-Base interactions energy: -28.126 where: short stacking energy: -24.703 Base-Backbone interact. energy: -0.305 local terms energy: -49.963254 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: 0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -63.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.812935 (E_RNA) where: Base-Base interactions energy: -19.623 where: short stacking energy: -19.623 Base-Backbone interact. energy: 0.211 local terms energy: -44.401413 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -97.078876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.078876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.078876 (E_RNA) where: Base-Base interactions energy: -53.694 where: short stacking energy: -24.400 Base-Backbone interact. energy: -0.145 local terms energy: -43.239885 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -4.708 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -173.028636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.028636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.028636 (E_RNA) where: Base-Base interactions energy: -116.678 where: short stacking energy: -50.544 Base-Backbone interact. energy: -0.713 local terms energy: -55.637814 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -173.997495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.997495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.997495 (E_RNA) where: Base-Base interactions energy: -107.966 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.012 local terms energy: -66.019246 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -158.760094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.760094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.760094 (E_RNA) where: Base-Base interactions energy: -94.881 where: short stacking energy: -47.458 Base-Backbone interact. energy: -0.096 local terms energy: -63.783005 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -12.607 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -154.954605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.954605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.954605 (E_RNA) where: Base-Base interactions energy: -94.400 where: short stacking energy: -51.198 Base-Backbone interact. energy: -0.098 local terms energy: -60.456606 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -156.255677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.255677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.255677 (E_RNA) where: Base-Base interactions energy: -103.889 where: short stacking energy: -54.550 Base-Backbone interact. energy: -0.016 local terms energy: -52.350864 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -2.029 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -148.510447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.510447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.510447 (E_RNA) where: Base-Base interactions energy: -87.662 where: short stacking energy: -42.748 Base-Backbone interact. energy: -0.009 local terms energy: -60.839776 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -127.163811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.163811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.163811 (E_RNA) where: Base-Base interactions energy: -81.618 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.095 local terms energy: -45.451119 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -74.005376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.005376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.005376 (E_RNA) where: Base-Base interactions energy: -31.680 where: short stacking energy: -27.032 Base-Backbone interact. energy: -0.698 local terms energy: -41.626672 where: bonds (distance) C4'-P energy: -4.907 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -64.701715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.701715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.701715 (E_RNA) where: Base-Base interactions energy: -20.215 where: short stacking energy: -12.830 Base-Backbone interact. energy: -0.395 local terms energy: -44.091125 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -75.444406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.444406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.444406 (E_RNA) where: Base-Base interactions energy: -26.637 where: short stacking energy: -20.263 Base-Backbone interact. energy: -0.139 local terms energy: -48.668864 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -6.255 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -178.340600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.340600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.340600 (E_RNA) where: Base-Base interactions energy: -121.948 where: short stacking energy: -49.239 Base-Backbone interact. energy: -0.254 local terms energy: -56.139526 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -10.663 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -167.043270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.043270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.043270 (E_RNA) where: Base-Base interactions energy: -99.643 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.134 local terms energy: -67.266129 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -15.891 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -158.560087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.560087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.560087 (E_RNA) where: Base-Base interactions energy: -100.064 where: short stacking energy: -51.677 Base-Backbone interact. energy: 0.179 local terms energy: -58.675046 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -10.306 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -154.008841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.008841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.008841 (E_RNA) where: Base-Base interactions energy: -92.916 where: short stacking energy: -50.700 Base-Backbone interact. energy: -0.081 local terms energy: -61.012508 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -160.657630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.657630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.657630 (E_RNA) where: Base-Base interactions energy: -99.269 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.064 local terms energy: -61.324430 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -14.685 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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -135.109074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.109074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.109074 (E_RNA) where: Base-Base interactions energy: -81.563 where: short stacking energy: -39.667 Base-Backbone interact. energy: 0.409 local terms energy: -53.954259 where: bonds (distance) C4'-P energy: -9.171 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -136.593178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.593178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.593178 (E_RNA) where: Base-Base interactions energy: -83.217 where: short stacking energy: -43.637 Base-Backbone interact. energy: -0.146 local terms energy: -53.230183 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -8.303 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -12.325 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -73.410410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.410410 (E_RNA) where: Base-Base interactions energy: -29.697 where: short stacking energy: -29.697 Base-Backbone interact. energy: -0.143 local terms energy: -43.570162 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -6.664 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -82.171476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.171476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.171476 (E_RNA) where: Base-Base interactions energy: -33.846 where: short stacking energy: -28.221 Base-Backbone interact. energy: 0.129 local terms energy: -48.454452 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -6.322 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: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -75.262802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.262802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.262802 (E_RNA) where: Base-Base interactions energy: -31.065 where: short stacking energy: -23.879 Base-Backbone interact. energy: 0.430 local terms energy: -44.626943 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -170.192057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.192057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.192057 (E_RNA) where: Base-Base interactions energy: -114.623 where: short stacking energy: -40.951 Base-Backbone interact. energy: -1.807 local terms energy: -53.761821 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -8.788 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: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -177.944660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.944660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.944660 (E_RNA) where: Base-Base interactions energy: -110.471 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.001 local terms energy: -67.472474 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -163.942664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.942664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.942664 (E_RNA) where: Base-Base interactions energy: -107.017 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.305 local terms energy: -56.620632 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -7.443 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -159.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.273651 (E_RNA) where: Base-Base interactions energy: -103.939 where: short stacking energy: -53.045 Base-Backbone interact. energy: -0.126 local terms energy: -55.208990 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -7.811 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -13.235 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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -148.218104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.218104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.218104 (E_RNA) where: Base-Base interactions energy: -84.973 where: short stacking energy: -45.169 Base-Backbone interact. energy: -0.567 local terms energy: -62.677768 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -144.010121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.010121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.010121 (E_RNA) where: Base-Base interactions energy: -93.058 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.177 local terms energy: -50.774794 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -13.216 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -131.400492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.400492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.400492 (E_RNA) where: Base-Base interactions energy: -81.041 where: short stacking energy: -36.527 Base-Backbone interact. energy: -0.074 local terms energy: -50.285226 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -73.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.217240 (E_RNA) where: Base-Base interactions energy: -34.096 where: short stacking energy: -23.391 Base-Backbone interact. energy: 0.721 local terms energy: -39.841719 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -1.748 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -75.275212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.275212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.275212 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -20.482 Base-Backbone interact. energy: -0.115 local terms energy: -35.320481 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -3.540 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -62.172036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.172036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.172036 (E_RNA) where: Base-Base interactions energy: -26.083 where: short stacking energy: -22.569 Base-Backbone interact. energy: 0.346 local terms energy: -36.435426 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -178.944916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.944916 (E_RNA) where: Base-Base interactions energy: -113.697 where: short stacking energy: -66.833 Base-Backbone interact. energy: -0.296 local terms energy: -64.951692 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -7.374 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -174.658933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.658933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.658933 (E_RNA) where: Base-Base interactions energy: -117.302 where: short stacking energy: -38.456 Base-Backbone interact. energy: -0.613 local terms energy: -56.743930 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -163.102946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.102946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.102946 (E_RNA) where: Base-Base interactions energy: -102.084 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.286 local terms energy: -60.732427 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -10.064 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -160.615513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.615513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.615513 (E_RNA) where: Base-Base interactions energy: -105.285 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.068 local terms energy: -55.262456 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -9.956 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.859 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: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -166.532385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.532385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.532385 (E_RNA) where: Base-Base interactions energy: -103.423 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.027 local terms energy: -63.082347 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -132.704424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.704424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.704424 (E_RNA) where: Base-Base interactions energy: -88.053 where: short stacking energy: -43.946 Base-Backbone interact. energy: -0.167 local terms energy: -44.484676 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -7.648 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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -133.822608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.822608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.822608 (E_RNA) where: Base-Base interactions energy: -81.493 where: short stacking energy: -37.905 Base-Backbone interact. energy: -0.109 local terms energy: -52.220416 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -92.167764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.167764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.167764 (E_RNA) where: Base-Base interactions energy: -38.761 where: short stacking energy: -38.606 Base-Backbone interact. energy: -0.051 local terms energy: -53.356594 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -79.714543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.714543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.714543 (E_RNA) where: Base-Base interactions energy: -26.034 where: short stacking energy: -21.783 Base-Backbone interact. energy: -0.327 local terms energy: -53.353509 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -68.214733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.214733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.214733 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -21.116 Base-Backbone interact. energy: -0.088 local terms energy: -34.742562 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -181.207437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.207437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.207437 (E_RNA) where: Base-Base interactions energy: -110.710 where: short stacking energy: -56.322 Base-Backbone interact. energy: 0.632 local terms energy: -71.129485 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -11.364 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -171.445342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.445342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.445342 (E_RNA) where: Base-Base interactions energy: -112.696 where: short stacking energy: -41.552 Base-Backbone interact. energy: -0.625 local terms energy: -58.124739 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -161.448127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.448127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.448127 (E_RNA) where: Base-Base interactions energy: -98.369 where: short stacking energy: -53.881 Base-Backbone interact. energy: -0.097 local terms energy: -62.982228 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -14.724 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: 87 Temperature: 1.050000 Total energy: -152.936262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.936262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.936262 (E_RNA) where: Base-Base interactions energy: -89.496 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.230 local terms energy: -63.209778 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -142.541528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.541528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.541528 (E_RNA) where: Base-Base interactions energy: -86.574 where: short stacking energy: -47.592 Base-Backbone interact. energy: 2.602 local terms energy: -58.569885 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -12.308 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: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -138.939640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.939640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.939640 (E_RNA) where: Base-Base interactions energy: -84.149 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.557 local terms energy: -54.233218 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -132.169659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.169659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.169659 (E_RNA) where: Base-Base interactions energy: -81.089 where: short stacking energy: -38.850 Base-Backbone interact. energy: -0.046 local terms energy: -51.034278 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -7.723 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -81.128209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.128209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.128209 (E_RNA) where: Base-Base interactions energy: -34.150 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.278 local terms energy: -46.700658 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -65.186899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.186899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.186899 (E_RNA) where: Base-Base interactions energy: -23.733 where: short stacking energy: -23.733 Base-Backbone interact. energy: 0.218 local terms energy: -41.672431 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -8.556 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -67.914176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.914176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.914176 (E_RNA) where: Base-Base interactions energy: -28.507 where: short stacking energy: -21.079 Base-Backbone interact. energy: 1.313 local terms energy: -40.719827 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -173.893082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.893082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.893082 (E_RNA) where: Base-Base interactions energy: -110.056 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.214 local terms energy: -63.622938 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -15.398 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -164.578871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.578871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.578871 (E_RNA) where: Base-Base interactions energy: -108.688 where: short stacking energy: -49.046 Base-Backbone interact. energy: -0.351 local terms energy: -55.539995 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -153.845598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.845598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.845598 (E_RNA) where: Base-Base interactions energy: -98.919 where: short stacking energy: -43.898 Base-Backbone interact. energy: -0.185 local terms energy: -54.741134 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.832 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: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -169.646083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.646083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.646083 (E_RNA) where: Base-Base interactions energy: -104.054 where: short stacking energy: -54.579 Base-Backbone interact. energy: -0.052 local terms energy: -65.539431 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -141.341314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.341314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.341314 (E_RNA) where: Base-Base interactions energy: -84.652 where: short stacking energy: -45.967 Base-Backbone interact. energy: 0.238 local terms energy: -56.927974 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -10.181 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -138.375024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.375024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.375024 (E_RNA) where: Base-Base interactions energy: -84.283 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.003 local terms energy: -54.088915 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -10.497 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: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -88.628800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.628800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.628800 (E_RNA) where: Base-Base interactions energy: -38.787 where: short stacking energy: -36.426 Base-Backbone interact. energy: -0.257 local terms energy: -49.584401 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -130.065245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.065245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.065245 (E_RNA) where: Base-Base interactions energy: -75.860 where: short stacking energy: -36.233 Base-Backbone interact. energy: -0.117 local terms energy: -54.088052 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -69.099607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.099607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.099607 (E_RNA) where: Base-Base interactions energy: -27.455 where: short stacking energy: -21.949 Base-Backbone interact. energy: -0.061 local terms energy: -41.582737 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -67.147144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.147144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.147144 (E_RNA) where: Base-Base interactions energy: -21.422 where: short stacking energy: -19.835 Base-Backbone interact. energy: -0.256 local terms energy: -45.468756 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -1.545 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -177.145740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.145740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.145740 (E_RNA) where: Base-Base interactions energy: -107.930 where: short stacking energy: -56.253 Base-Backbone interact. energy: 0.736 local terms energy: -69.951618 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -163.405592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.405592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.405592 (E_RNA) where: Base-Base interactions energy: -98.962 where: short stacking energy: -46.548 Base-Backbone interact. energy: -0.258 local terms energy: -64.185418 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -160.398605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.398605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.398605 (E_RNA) where: Base-Base interactions energy: -103.959 where: short stacking energy: -44.897 Base-Backbone interact. energy: 0.260 local terms energy: -56.699785 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -147.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.517985 (E_RNA) where: Base-Base interactions energy: -83.534 where: short stacking energy: -38.604 Base-Backbone interact. energy: 0.617 local terms energy: -64.600785 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -154.190257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.190257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.190257 (E_RNA) where: Base-Base interactions energy: -95.826 where: short stacking energy: -48.122 Base-Backbone interact. energy: -0.077 local terms energy: -58.287459 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -115.597620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.597620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.597620 (E_RNA) where: Base-Base interactions energy: -62.227 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.294 local terms energy: -53.076600 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -75.088517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.088517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.088517 (E_RNA) where: Base-Base interactions energy: -35.601 where: short stacking energy: -24.273 Base-Backbone interact. energy: -0.508 local terms energy: -38.979792 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -80.438215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.438215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.438215 (E_RNA) where: Base-Base interactions energy: -34.795 where: short stacking energy: -23.358 Base-Backbone interact. energy: 0.652 local terms energy: -46.294788 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -136.858425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.858425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.858425 (E_RNA) where: Base-Base interactions energy: -81.056 where: short stacking energy: -37.621 Base-Backbone interact. energy: -0.018 local terms energy: -55.784070 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -9.734 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -11.588 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: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -71.573124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.573124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.573124 (E_RNA) where: Base-Base interactions energy: -26.578 where: short stacking energy: -21.754 Base-Backbone interact. energy: -0.057 local terms energy: -44.937700 where: bonds (distance) C4'-P energy: -7.926 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -173.052458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.052458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.052458 (E_RNA) where: Base-Base interactions energy: -106.233 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.099 local terms energy: -66.720708 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -162.091178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.091178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.091178 (E_RNA) where: Base-Base interactions energy: -101.925 where: short stacking energy: -50.181 Base-Backbone interact. energy: -0.029 local terms energy: -60.137233 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -14.290 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -158.234707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.234707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.234707 (E_RNA) where: Base-Base interactions energy: -92.397 where: short stacking energy: -50.945 Base-Backbone interact. energy: -0.024 local terms energy: -65.814450 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -11.577 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -160.681385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.681385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.681385 (E_RNA) where: Base-Base interactions energy: -114.062 where: short stacking energy: -43.796 Base-Backbone interact. energy: -0.114 local terms energy: -46.505426 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -155.350241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.350241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.350241 (E_RNA) where: Base-Base interactions energy: -96.242 where: short stacking energy: -52.288 Base-Backbone interact. energy: -0.078 local terms energy: -59.030823 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -10.969 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -93.169715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.169715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.169715 (E_RNA) where: Base-Base interactions energy: -40.352 where: short stacking energy: -40.407 Base-Backbone interact. energy: 0.009 local terms energy: -52.826062 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -7.989 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -98.881924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.881924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.881924 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -24.962 Base-Backbone interact. energy: 0.451 local terms energy: -52.141700 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -1.891 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -79.165554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.165554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.165554 (E_RNA) where: Base-Base interactions energy: -32.683 where: short stacking energy: -29.692 Base-Backbone interact. energy: -0.791 local terms energy: -45.691638 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -78.668577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.668577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.668577 (E_RNA) where: Base-Base interactions energy: -26.087 where: short stacking energy: -20.997 Base-Backbone interact. energy: -0.163 local terms energy: -52.418070 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -67.245713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.245713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.245713 (E_RNA) where: Base-Base interactions energy: -27.110 where: short stacking energy: -17.589 Base-Backbone interact. energy: -0.323 local terms energy: -39.812095 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -7.160 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: 0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -184.104869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.104869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.104869 (E_RNA) where: Base-Base interactions energy: -126.413 where: short stacking energy: -58.795 Base-Backbone interact. energy: -1.282 local terms energy: -56.409730 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -15.834 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -146.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.945561 (E_RNA) where: Base-Base interactions energy: -96.642 where: short stacking energy: -50.712 Base-Backbone interact. energy: -0.052 local terms energy: -50.252141 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -166.151973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.151973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.151973 (E_RNA) where: Base-Base interactions energy: -109.006 where: short stacking energy: -50.166 Base-Backbone interact. energy: -0.146 local terms energy: -57.000724 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -11.208 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -159.590022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.590022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.590022 (E_RNA) where: Base-Base interactions energy: -103.269 where: short stacking energy: -57.216 Base-Backbone interact. energy: 0.532 local terms energy: -56.852861 where: bonds (distance) C4'-P energy: -6.195 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -16.524 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -155.596402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.596402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.596402 (E_RNA) where: Base-Base interactions energy: -101.815 where: short stacking energy: -37.690 Base-Backbone interact. energy: -0.141 local terms energy: -53.640737 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -104.665114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.665114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.665114 (E_RNA) where: Base-Base interactions energy: -54.645 where: short stacking energy: -46.900 Base-Backbone interact. energy: -0.013 local terms energy: -50.007589 where: bonds (distance) C4'-P energy: -8.655 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -6.706 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -76.648917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.648917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.648917 (E_RNA) where: Base-Base interactions energy: -33.464 where: short stacking energy: -29.071 Base-Backbone interact. energy: 1.097 local terms energy: -44.282230 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -83.279459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.279459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.279459 (E_RNA) where: Base-Base interactions energy: -33.359 where: short stacking energy: -32.308 Base-Backbone interact. energy: -0.000 local terms energy: -49.920418 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -7.085 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -75.520201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.520201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.520201 (E_RNA) where: Base-Base interactions energy: -29.486 where: short stacking energy: -29.486 Base-Backbone interact. energy: -0.001 local terms energy: -46.032899 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -80.434326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.434326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.434326 (E_RNA) where: Base-Base interactions energy: -32.230 where: short stacking energy: -23.814 Base-Backbone interact. energy: -0.005 local terms energy: -48.199329 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -186.490461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.490461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.490461 (E_RNA) where: Base-Base interactions energy: -119.577 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.405 local terms energy: -66.508790 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -157.680950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.680950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.680950 (E_RNA) where: Base-Base interactions energy: -92.832 where: short stacking energy: -50.393 Base-Backbone interact. energy: -0.136 local terms energy: -64.712711 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -173.917315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.917315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.917315 (E_RNA) where: Base-Base interactions energy: -114.176 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.010 local terms energy: -59.730826 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -157.801850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.801850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.801850 (E_RNA) where: Base-Base interactions energy: -100.526 where: short stacking energy: -58.355 Base-Backbone interact. energy: -0.015 local terms energy: -57.259958 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -154.839666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.839666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.839666 (E_RNA) where: Base-Base interactions energy: -105.787 where: short stacking energy: -34.004 Base-Backbone interact. energy: -0.730 local terms energy: -48.322248 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -88.081010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.081010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.081010 (E_RNA) where: Base-Base interactions energy: -36.304 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.074 local terms energy: -51.702890 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -77.626341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.626341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.626341 (E_RNA) where: Base-Base interactions energy: -34.454 where: short stacking energy: -20.617 Base-Backbone interact. energy: 0.044 local terms energy: -43.215872 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -78.076421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.076421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.076421 (E_RNA) where: Base-Base interactions energy: -37.943 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.046 local terms energy: -40.086870 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -10.027 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -75.232096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.232096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.232096 (E_RNA) where: Base-Base interactions energy: -29.078 where: short stacking energy: -20.347 Base-Backbone interact. energy: 1.164 local terms energy: -47.317743 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -77.236745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.236745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.236745 (E_RNA) where: Base-Base interactions energy: -35.451 where: short stacking energy: -20.992 Base-Backbone interact. energy: -0.012 local terms energy: -41.773611 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -184.308953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.308953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.308953 (E_RNA) where: Base-Base interactions energy: -115.746 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.058 local terms energy: -68.504888 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -168.697996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.697996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.697996 (E_RNA) where: Base-Base interactions energy: -102.562 where: short stacking energy: -57.663 Base-Backbone interact. energy: -0.090 local terms energy: -66.045101 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.719 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -143.952632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.952632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.952632 (E_RNA) where: Base-Base interactions energy: -86.508 where: short stacking energy: -48.625 Base-Backbone interact. energy: -0.063 local terms energy: -57.381796 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -170.820281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.820281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.820281 (E_RNA) where: Base-Base interactions energy: -113.476 where: short stacking energy: -49.672 Base-Backbone interact. energy: -0.082 local terms energy: -57.262236 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -12.668 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -140.472754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.472754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.472754 (E_RNA) where: Base-Base interactions energy: -87.485 where: short stacking energy: -49.962 Base-Backbone interact. energy: -0.017 local terms energy: -52.970905 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -122.006253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.006253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.006253 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -35.683 Base-Backbone interact. energy: 0.273 local terms energy: -48.159386 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -87.113549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.113549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.113549 (E_RNA) where: Base-Base interactions energy: -49.986 where: short stacking energy: -19.897 Base-Backbone interact. energy: -0.194 local terms energy: -36.933256 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -5.681 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -80.392271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.392271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.392271 (E_RNA) where: Base-Base interactions energy: -35.822 where: short stacking energy: -30.624 Base-Backbone interact. energy: -0.007 local terms energy: -44.563188 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -5.987 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -78.229687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.229687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.229687 (E_RNA) where: Base-Base interactions energy: -29.717 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.454 local terms energy: -48.058984 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -7.362 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -80.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.432520 (E_RNA) where: Base-Base interactions energy: -34.613 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.121 local terms energy: -45.698647 where: bonds (distance) C4'-P energy: -6.890 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -165.502942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.502942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.502942 (E_RNA) where: Base-Base interactions energy: -98.038 where: short stacking energy: -49.268 Base-Backbone interact. energy: -0.080 local terms energy: -67.385363 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -177.030071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.030071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.030071 (E_RNA) where: Base-Base interactions energy: -110.121 where: short stacking energy: -63.877 Base-Backbone interact. energy: -0.263 local terms energy: -66.646590 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -8.433 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -166.687493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.687493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.687493 (E_RNA) where: Base-Base interactions energy: -106.911 where: short stacking energy: -44.689 Base-Backbone interact. energy: -0.099 local terms energy: -59.677676 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -12.009 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -164.914633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914633 (E_RNA) where: Base-Base interactions energy: -99.294 where: short stacking energy: -48.224 Base-Backbone interact. energy: -0.010 local terms energy: -65.611335 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -161.575572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.575572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.575572 (E_RNA) where: Base-Base interactions energy: -99.759 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.020 local terms energy: -61.796928 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -15.880 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -92.893514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.893514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.893514 (E_RNA) where: Base-Base interactions energy: -50.253 where: short stacking energy: -25.937 Base-Backbone interact. energy: -0.273 local terms energy: -42.366761 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -9.192 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -71.823481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.823481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.823481 (E_RNA) where: Base-Base interactions energy: -31.902 where: short stacking energy: -12.522 Base-Backbone interact. energy: -0.297 local terms energy: -39.624142 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: 5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -118.011836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.011836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.011836 (E_RNA) where: Base-Base interactions energy: -68.558 where: short stacking energy: -31.596 Base-Backbone interact. energy: -0.160 local terms energy: -49.293915 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -11.447 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -77.370916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.370916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.370916 (E_RNA) where: Base-Base interactions energy: -35.982 where: short stacking energy: -27.681 Base-Backbone interact. energy: -0.076 local terms energy: -41.312853 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -8.303 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -73.437177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.437177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.437177 (E_RNA) where: Base-Base interactions energy: -28.776 where: short stacking energy: -25.683 Base-Backbone interact. energy: -0.121 local terms energy: -44.539638 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -4.805 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -170.744541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.744541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.744541 (E_RNA) where: Base-Base interactions energy: -99.154 where: short stacking energy: -49.900 Base-Backbone interact. energy: -0.040 local terms energy: -71.551379 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -174.863148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.863148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.863148 (E_RNA) where: Base-Base interactions energy: -112.187 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.000 local terms energy: -62.675473 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -169.070497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.070497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.070497 (E_RNA) where: Base-Base interactions energy: -108.712 where: short stacking energy: -49.550 Base-Backbone interact. energy: -0.276 local terms energy: -60.082673 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.793 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -166.430698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.430698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.430698 (E_RNA) where: Base-Base interactions energy: -102.225 where: short stacking energy: -48.329 Base-Backbone interact. energy: 0.687 local terms energy: -64.892601 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -11.062 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -164.496252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.496252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.496252 (E_RNA) where: Base-Base interactions energy: -100.636 where: short stacking energy: -48.755 Base-Backbone interact. energy: -0.026 local terms energy: -63.834299 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -16.273 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -76.906084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.906084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.906084 (E_RNA) where: Base-Base interactions energy: -27.950 where: short stacking energy: -27.950 Base-Backbone interact. energy: -0.004 local terms energy: -48.952619 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -6.014 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -83.690328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.690328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.690328 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -25.368 Base-Backbone interact. energy: -0.216 local terms energy: -46.775938 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -79.394444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.394444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.394444 (E_RNA) where: Base-Base interactions energy: -34.302 where: short stacking energy: -25.870 Base-Backbone interact. energy: 0.485 local terms energy: -45.577972 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -0.994 tors. eta vs tors. theta energy: -4.256 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -129.588284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.588284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.588284 (E_RNA) where: Base-Base interactions energy: -75.884 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.086 local terms energy: -53.617806 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -9.687 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -61.586909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.586909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.586909 (E_RNA) where: Base-Base interactions energy: -16.136 where: short stacking energy: -15.828 Base-Backbone interact. energy: -0.199 local terms energy: -45.251967 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -177.878454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.878454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.878454 (E_RNA) where: Base-Base interactions energy: -111.407 where: short stacking energy: -60.579 Base-Backbone interact. energy: -0.041 local terms energy: -66.430230 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -16.717 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -157.234942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.234942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.234942 (E_RNA) where: Base-Base interactions energy: -95.632 where: short stacking energy: -54.058 Base-Backbone interact. energy: -0.312 local terms energy: -61.291082 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -161.330326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.330326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.330326 (E_RNA) where: Base-Base interactions energy: -102.108 where: short stacking energy: -56.101 Base-Backbone interact. energy: 0.292 local terms energy: -59.514478 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -11.605 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -161.298508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.298508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.298508 (E_RNA) where: Base-Base interactions energy: -102.892 where: short stacking energy: -43.777 Base-Backbone interact. energy: -0.400 local terms energy: -58.005680 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -154.231911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.231911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.231911 (E_RNA) where: Base-Base interactions energy: -98.366 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.013 local terms energy: -55.852958 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -80.471665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.471665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.471665 (E_RNA) where: Base-Base interactions energy: -36.019 where: short stacking energy: -29.147 Base-Backbone interact. energy: -0.085 local terms energy: -44.367682 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -5.165 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -86.314999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.314999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.314999 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.498 local terms energy: -48.598243 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -7.022 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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -120.065321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.065321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.065321 (E_RNA) where: Base-Base interactions energy: -70.805 where: short stacking energy: -34.051 Base-Backbone interact. energy: -0.083 local terms energy: -49.177810 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -128.496819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.496819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.496819 (E_RNA) where: Base-Base interactions energy: -77.416 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.145 local terms energy: -50.935705 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -78.043617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.043617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.043617 (E_RNA) where: Base-Base interactions energy: -31.480 where: short stacking energy: -25.280 Base-Backbone interact. energy: -0.023 local terms energy: -46.540387 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -6.731 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -187.173266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.173266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.173266 (E_RNA) where: Base-Base interactions energy: -117.667 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.081 local terms energy: -69.424859 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -163.514501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.514501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.514501 (E_RNA) where: Base-Base interactions energy: -96.166 where: short stacking energy: -58.213 Base-Backbone interact. energy: -0.000 local terms energy: -67.347998 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -13.357 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -163.011806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.011806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.011806 (E_RNA) where: Base-Base interactions energy: -107.962 where: short stacking energy: -41.225 Base-Backbone interact. energy: -0.071 local terms energy: -54.979236 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -177.376701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.376701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.376701 (E_RNA) where: Base-Base interactions energy: -119.042 where: short stacking energy: -55.877 Base-Backbone interact. energy: -0.033 local terms energy: -58.302476 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -12.825 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -129.174028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.174028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.174028 (E_RNA) where: Base-Base interactions energy: -78.488 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.243 local terms energy: -50.442972 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -89.902168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.902168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.902168 (E_RNA) where: Base-Base interactions energy: -39.259 where: short stacking energy: -39.259 Base-Backbone interact. energy: 0.548 local terms energy: -51.191343 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -78.319142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.319142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.319142 (E_RNA) where: Base-Base interactions energy: -29.102 where: short stacking energy: -28.358 Base-Backbone interact. energy: -0.370 local terms energy: -48.846795 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -5.404 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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -125.548269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.548269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.548269 (E_RNA) where: Base-Base interactions energy: -72.897 where: short stacking energy: -37.618 Base-Backbone interact. energy: -0.021 local terms energy: -52.630245 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -10.265 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -10.447 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -89.355568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.355568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.355568 (E_RNA) where: Base-Base interactions energy: -51.577 where: short stacking energy: -28.424 Base-Backbone interact. energy: -0.205 local terms energy: -37.573129 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -3.648 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -70.074149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.074149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.074149 (E_RNA) where: Base-Base interactions energy: -32.402 where: short stacking energy: -24.872 Base-Backbone interact. energy: -0.061 local terms energy: -37.610912 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -165.923526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.923526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.923526 (E_RNA) where: Base-Base interactions energy: -103.268 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.000 local terms energy: -62.655088 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -11.345 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -178.816671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.816671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.816671 (E_RNA) where: Base-Base interactions energy: -118.539 where: short stacking energy: -58.090 Base-Backbone interact. energy: -0.007 local terms energy: -60.270206 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -8.393 flat angles P-C4'-P energy: -9.500 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -184.138995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.138995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.138995 (E_RNA) where: Base-Base interactions energy: -128.968 where: short stacking energy: -51.156 Base-Backbone interact. energy: 0.431 local terms energy: -55.601790 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -7.467 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -150.817069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.817069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.817069 (E_RNA) where: Base-Base interactions energy: -89.830 where: short stacking energy: -43.882 Base-Backbone interact. energy: -0.496 local terms energy: -60.491653 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -8.503 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: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -140.120823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.120823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.120823 (E_RNA) where: Base-Base interactions energy: -87.195 where: short stacking energy: -34.777 Base-Backbone interact. energy: -0.025 local terms energy: -52.900305 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -82.531660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.531660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.531660 (E_RNA) where: Base-Base interactions energy: -34.243 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.146 local terms energy: -48.141878 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -136.195723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.195723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.195723 (E_RNA) where: Base-Base interactions energy: -88.113 where: short stacking energy: -47.174 Base-Backbone interact. energy: -0.027 local terms energy: -48.055893 where: bonds (distance) C4'-P energy: -7.172 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -9.802 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -78.673737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.673737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.673737 (E_RNA) where: Base-Base interactions energy: -27.897 where: short stacking energy: -27.434 Base-Backbone interact. energy: -0.122 local terms energy: -50.654744 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -70.524728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.524728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.524728 (E_RNA) where: Base-Base interactions energy: -30.343 where: short stacking energy: -30.343 Base-Backbone interact. energy: -0.468 local terms energy: -39.713641 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -9.589 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -75.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.796379 (E_RNA) where: Base-Base interactions energy: -30.167 where: short stacking energy: -25.627 Base-Backbone interact. energy: -0.089 local terms energy: -45.540889 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -3.271 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -168.842700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.842700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.842700 (E_RNA) where: Base-Base interactions energy: -104.498 where: short stacking energy: -54.356 Base-Backbone interact. energy: -0.007 local terms energy: -64.337796 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -184.261448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.261448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.261448 (E_RNA) where: Base-Base interactions energy: -123.772 where: short stacking energy: -41.127 Base-Backbone interact. energy: -0.094 local terms energy: -60.394608 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -9.638 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: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -168.431802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.431802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.431802 (E_RNA) where: Base-Base interactions energy: -104.607 where: short stacking energy: -50.533 Base-Backbone interact. energy: -0.847 local terms energy: -62.977813 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -170.066379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.066379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.066379 (E_RNA) where: Base-Base interactions energy: -110.484 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.058 local terms energy: -59.524406 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -10.544 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -145.043519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.043519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.043519 (E_RNA) where: Base-Base interactions energy: -87.821 where: short stacking energy: -45.335 Base-Backbone interact. energy: 0.030 local terms energy: -57.252132 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -150.314200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.314200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.314200 (E_RNA) where: Base-Base interactions energy: -86.145 where: short stacking energy: -44.091 Base-Backbone interact. energy: 0.256 local terms energy: -64.424465 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -80.117181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.117181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.117181 (E_RNA) where: Base-Base interactions energy: -34.481 where: short stacking energy: -33.684 Base-Backbone interact. energy: -0.028 local terms energy: -45.608484 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -4.392 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -77.528746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.528746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.528746 (E_RNA) where: Base-Base interactions energy: -28.573 where: short stacking energy: -22.772 Base-Backbone interact. energy: -0.542 local terms energy: -48.413352 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -7.445 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -74.019857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.019857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.019857 (E_RNA) where: Base-Base interactions energy: -29.101 where: short stacking energy: -28.468 Base-Backbone interact. energy: -0.101 local terms energy: -44.818011 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -9.602 flat angles P-C4'-P energy: -9.205 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -78.078210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.078210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.078210 (E_RNA) where: Base-Base interactions energy: -34.033 where: short stacking energy: -32.166 Base-Backbone interact. energy: -0.039 local terms energy: -44.006739 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -7.214 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -190.681058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.681058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.681058 (E_RNA) where: Base-Base interactions energy: -127.817 where: short stacking energy: -61.058 Base-Backbone interact. energy: 0.549 local terms energy: -63.413766 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -9.713 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: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -173.947050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.947050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.947050 (E_RNA) where: Base-Base interactions energy: -112.883 where: short stacking energy: -58.345 Base-Backbone interact. energy: -0.206 local terms energy: -60.858350 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -14.191 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -169.649804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.649804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.649804 (E_RNA) where: Base-Base interactions energy: -106.483 where: short stacking energy: -56.638 Base-Backbone interact. energy: -0.013 local terms energy: -63.154183 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -154.934797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.934797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.934797 (E_RNA) where: Base-Base interactions energy: -101.221 where: short stacking energy: -44.395 Base-Backbone interact. energy: -0.183 local terms energy: -53.530856 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -164.130491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.130491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.130491 (E_RNA) where: Base-Base interactions energy: -108.454 where: short stacking energy: -40.209 Base-Backbone interact. energy: -0.162 local terms energy: -55.514602 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -10.990 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -127.180512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.180512 (E_RNA) where: Base-Base interactions energy: -79.420 where: short stacking energy: -23.557 Base-Backbone interact. energy: -0.274 local terms energy: -47.486321 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -9.385 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -72.522589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.522589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.522589 (E_RNA) where: Base-Base interactions energy: -32.599 where: short stacking energy: -32.599 Base-Backbone interact. energy: -0.001 local terms energy: -39.922767 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -69.393551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.393551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.393551 (E_RNA) where: Base-Base interactions energy: -30.043 where: short stacking energy: -24.260 Base-Backbone interact. energy: 1.877 local terms energy: -41.227736 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -89.597217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.597217 (E_RNA) where: Base-Base interactions energy: -52.162 where: short stacking energy: -27.553 Base-Backbone interact. energy: 0.750 local terms energy: -38.184911 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -0.820 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -67.852116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.852116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.852116 (E_RNA) where: Base-Base interactions energy: -26.577 where: short stacking energy: -23.367 Base-Backbone interact. energy: -0.417 local terms energy: -40.858495 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -4.109 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -182.672514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.672514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.672514 (E_RNA) where: Base-Base interactions energy: -122.244 where: short stacking energy: -57.861 Base-Backbone interact. energy: -0.242 local terms energy: -60.186837 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -177.228024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.228024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.228024 (E_RNA) where: Base-Base interactions energy: -116.005 where: short stacking energy: -58.944 Base-Backbone interact. energy: -0.010 local terms energy: -61.212849 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -178.916783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.916783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.916783 (E_RNA) where: Base-Base interactions energy: -108.997 where: short stacking energy: -62.665 Base-Backbone interact. energy: -0.010 local terms energy: -69.909489 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -159.594683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.594683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.594683 (E_RNA) where: Base-Base interactions energy: -99.534 where: short stacking energy: -58.350 Base-Backbone interact. energy: -0.010 local terms energy: -60.051134 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -13.281 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -152.612305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.612305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.612305 (E_RNA) where: Base-Base interactions energy: -95.796 where: short stacking energy: -41.253 Base-Backbone interact. energy: -0.153 local terms energy: -56.662860 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -142.676171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.676171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.676171 (E_RNA) where: Base-Base interactions energy: -89.404 where: short stacking energy: -46.894 Base-Backbone interact. energy: -0.033 local terms energy: -53.238838 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -10.985 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -6.584 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -83.877202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.877202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.877202 (E_RNA) where: Base-Base interactions energy: -37.508 where: short stacking energy: -26.677 Base-Backbone interact. energy: -0.101 local terms energy: -46.268160 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -72.661080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.661080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.661080 (E_RNA) where: Base-Base interactions energy: -32.835 where: short stacking energy: -32.605 Base-Backbone interact. energy: -0.428 local terms energy: -39.398988 where: bonds (distance) C4'-P energy: -6.766 bonds (distance) P-C4' energy: -8.575 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -73.148143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.148143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.148143 (E_RNA) where: Base-Base interactions energy: -33.949 where: short stacking energy: -25.419 Base-Backbone interact. energy: 1.420 local terms energy: -40.618811 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -0.221 tors. eta vs tors. theta energy: -2.952 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -86.297237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.297237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.297237 (E_RNA) where: Base-Base interactions energy: -48.212 where: short stacking energy: -18.874 Base-Backbone interact. energy: -0.138 local terms energy: -37.947460 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -4.182 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -2.295 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -178.232284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.232284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.232284 (E_RNA) where: Base-Base interactions energy: -113.476 where: short stacking energy: -46.762 Base-Backbone interact. energy: -0.119 local terms energy: -64.637239 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -10.913 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -181.663712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.663712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.663712 (E_RNA) where: Base-Base interactions energy: -121.249 where: short stacking energy: -55.476 Base-Backbone interact. energy: -0.162 local terms energy: -60.253045 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -9.820 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: 102 Temperature: 1.000000 Total energy: -169.719191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.719191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.719191 (E_RNA) where: Base-Base interactions energy: -101.351 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.001 local terms energy: -68.367531 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -164.109048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.109048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.109048 (E_RNA) where: Base-Base interactions energy: -108.462 where: short stacking energy: -41.925 Base-Backbone interact. energy: -0.113 local terms energy: -55.534980 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -140.355501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.355501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.355501 (E_RNA) where: Base-Base interactions energy: -82.753 where: short stacking energy: -43.531 Base-Backbone interact. energy: 0.354 local terms energy: -57.956374 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -8.843 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: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -144.021817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.021817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.021817 (E_RNA) where: Base-Base interactions energy: -92.468 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.011 local terms energy: -51.542441 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -77.376826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.376826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.376826 (E_RNA) where: Base-Base interactions energy: -36.612 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.113 local terms energy: -40.652146 where: bonds (distance) C4'-P energy: -6.928 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -75.647129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.647129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.647129 (E_RNA) where: Base-Base interactions energy: -30.952 where: short stacking energy: -23.751 Base-Backbone interact. energy: 0.289 local terms energy: -44.984011 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -77.911804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.911804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.911804 (E_RNA) where: Base-Base interactions energy: -40.225 where: short stacking energy: -18.638 Base-Backbone interact. energy: -0.188 local terms energy: -37.498861 where: bonds (distance) C4'-P energy: -7.733 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -10.306 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -67.378221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.378221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.378221 (E_RNA) where: Base-Base interactions energy: -24.398 where: short stacking energy: -21.192 Base-Backbone interact. energy: -0.112 local terms energy: -42.868426 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -188.448171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.448171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.448171 (E_RNA) where: Base-Base interactions energy: -123.775 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.093 local terms energy: -64.580113 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -15.110 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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -187.463169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.463169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.463169 (E_RNA) where: Base-Base interactions energy: -124.706 where: short stacking energy: -52.381 Base-Backbone interact. energy: -0.020 local terms energy: -62.737369 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.275 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: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -154.616709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.616709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.616709 (E_RNA) where: Base-Base interactions energy: -92.235 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.000 local terms energy: -62.381898 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -13.275 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -164.471841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.471841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.471841 (E_RNA) where: Base-Base interactions energy: -111.190 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.071 local terms energy: -53.210753 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -11.281 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: -141.742481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.742481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.742481 (E_RNA) where: Base-Base interactions energy: -84.972 where: short stacking energy: -46.884 Base-Backbone interact. energy: 0.481 local terms energy: -57.250524 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -83.117967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.117967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.117967 (E_RNA) where: Base-Base interactions energy: -39.701 where: short stacking energy: -24.996 Base-Backbone interact. energy: -0.129 local terms energy: -43.288150 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: 0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -143.594647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.594647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.594647 (E_RNA) where: Base-Base interactions energy: -90.124 where: short stacking energy: -49.684 Base-Backbone interact. energy: 0.747 local terms energy: -54.217329 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -11.647 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: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -82.720599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.720599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.720599 (E_RNA) where: Base-Base interactions energy: -27.540 where: short stacking energy: -27.540 Base-Backbone interact. energy: -0.143 local terms energy: -55.038096 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -73.262195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.262195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.262195 (E_RNA) where: Base-Base interactions energy: -26.611 where: short stacking energy: -15.346 Base-Backbone interact. energy: -0.111 local terms energy: -46.539306 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -2.033 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -72.440631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.440631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.440631 (E_RNA) where: Base-Base interactions energy: -31.705 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.662 local terms energy: -40.073989 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -5.526 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -188.995203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.995203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.995203 (E_RNA) where: Base-Base interactions energy: -123.066 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.207 local terms energy: -65.722096 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -182.932643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.932643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.932643 (E_RNA) where: Base-Base interactions energy: -121.073 where: short stacking energy: -62.957 Base-Backbone interact. energy: -0.226 local terms energy: -61.633398 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -173.112518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.112518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.112518 (E_RNA) where: Base-Base interactions energy: -115.887 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.191 local terms energy: -57.034402 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -13.544 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -155.636638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.636638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.636638 (E_RNA) where: Base-Base interactions energy: -99.601 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.007 local terms energy: -56.029072 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -16.223 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: 104 Temperature: 1.100000 Total energy: -146.883868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.883868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.883868 (E_RNA) where: Base-Base interactions energy: -82.222 where: short stacking energy: -44.518 Base-Backbone interact. energy: -0.070 local terms energy: -64.591848 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.603 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -91.145542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.145542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.145542 (E_RNA) where: Base-Base interactions energy: -37.966 where: short stacking energy: -37.966 Base-Backbone interact. energy: -0.101 local terms energy: -53.078080 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -134.270240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.270240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.270240 (E_RNA) where: Base-Base interactions energy: -83.866 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.402 local terms energy: -50.001815 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -92.223559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.223559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.223559 (E_RNA) where: Base-Base interactions energy: -44.773 where: short stacking energy: -35.126 Base-Backbone interact. energy: -0.035 local terms energy: -47.414857 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -9.576 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -77.657761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.657761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.657761 (E_RNA) where: Base-Base interactions energy: -27.313 where: short stacking energy: -24.423 Base-Backbone interact. energy: 0.315 local terms energy: -50.659110 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -72.540202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.540202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.540202 (E_RNA) where: Base-Base interactions energy: -29.005 where: short stacking energy: -29.005 Base-Backbone interact. energy: -0.028 local terms energy: -43.506801 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -9.276 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -7.629 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -189.149707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.149707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.149707 (E_RNA) where: Base-Base interactions energy: -126.264 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.320 local terms energy: -62.566068 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -175.917472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.917472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.917472 (E_RNA) where: Base-Base interactions energy: -118.265 where: short stacking energy: -46.428 Base-Backbone interact. energy: 0.349 local terms energy: -58.001717 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -178.693760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.693760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.693760 (E_RNA) where: Base-Base interactions energy: -115.336 where: short stacking energy: -52.174 Base-Backbone interact. energy: -0.090 local terms energy: -63.268478 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -145.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.078397 (E_RNA) where: Base-Base interactions energy: -87.789 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.092 local terms energy: -57.197262 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -156.752191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.752191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.752191 (E_RNA) where: Base-Base interactions energy: -94.893 where: short stacking energy: -43.099 Base-Backbone interact. energy: -0.103 local terms energy: -61.755854 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -136.544180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.544180 (E_RNA) where: Base-Base interactions energy: -84.800 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.122 local terms energy: -51.621677 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -7.983 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -89.055827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.055827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.055827 (E_RNA) where: Base-Base interactions energy: -40.397 where: short stacking energy: -30.975 Base-Backbone interact. energy: 0.349 local terms energy: -49.007571 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -80.679302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.679302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.679302 (E_RNA) where: Base-Base interactions energy: -35.895 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.082 local terms energy: -44.702833 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: -8.537 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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -78.010565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.010565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.010565 (E_RNA) where: Base-Base interactions energy: -34.741 where: short stacking energy: -25.608 Base-Backbone interact. energy: -0.254 local terms energy: -43.015752 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -8.177 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -70.249841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.249841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.249841 (E_RNA) where: Base-Base interactions energy: -23.460 where: short stacking energy: -23.460 Base-Backbone interact. energy: -0.149 local terms energy: -46.640894 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -182.462114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.462114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.462114 (E_RNA) where: Base-Base interactions energy: -118.547 where: short stacking energy: -47.997 Base-Backbone interact. energy: -1.312 local terms energy: -62.602608 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -11.367 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: 106 Temperature: 0.950000 Total energy: -183.600514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.600514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.600514 (E_RNA) where: Base-Base interactions energy: -125.574 where: short stacking energy: -46.558 Base-Backbone interact. energy: 0.874 local terms energy: -58.900221 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -11.491 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -156.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.685606 (E_RNA) where: Base-Base interactions energy: -102.592 where: short stacking energy: -53.280 Base-Backbone interact. energy: -0.209 local terms energy: -53.884467 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -10.057 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -140.583651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.583651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.583651 (E_RNA) where: Base-Base interactions energy: -85.021 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.200 local terms energy: -55.362581 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -13.116 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -144.508820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.508820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.508820 (E_RNA) where: Base-Base interactions energy: -88.703 where: short stacking energy: -42.780 Base-Backbone interact. energy: -0.034 local terms energy: -55.771848 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -149.598963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.598963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.598963 (E_RNA) where: Base-Base interactions energy: -88.056 where: short stacking energy: -42.409 Base-Backbone interact. energy: -0.211 local terms energy: -61.332138 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -82.417130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.417130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.417130 (E_RNA) where: Base-Base interactions energy: -32.674 where: short stacking energy: -32.674 Base-Backbone interact. energy: -0.144 local terms energy: -49.598575 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -83.011552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.011552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.011552 (E_RNA) where: Base-Base interactions energy: -33.507 where: short stacking energy: -33.507 Base-Backbone interact. energy: -0.004 local terms energy: -49.500825 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -7.090 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -67.169337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.169337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.169337 (E_RNA) where: Base-Base interactions energy: -18.013 where: short stacking energy: -17.457 Base-Backbone interact. energy: -0.148 local terms energy: -49.008584 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -75.496434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.496434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.496434 (E_RNA) where: Base-Base interactions energy: -36.505 where: short stacking energy: -36.290 Base-Backbone interact. energy: -0.046 local terms energy: -38.945574 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -5.676 flat angles P-C4'-P energy: -7.239 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -175.110674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.110674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.110674 (E_RNA) where: Base-Base interactions energy: -117.333 where: short stacking energy: -46.758 Base-Backbone interact. energy: -0.027 local terms energy: -57.751217 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -185.970858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.970858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.970858 (E_RNA) where: Base-Base interactions energy: -126.391 where: short stacking energy: -48.106 Base-Backbone interact. energy: -0.015 local terms energy: -59.565302 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -153.904855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.904855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.904855 (E_RNA) where: Base-Base interactions energy: -97.663 where: short stacking energy: -50.332 Base-Backbone interact. energy: -0.118 local terms energy: -56.123698 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -148.319361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.319361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.319361 (E_RNA) where: Base-Base interactions energy: -98.169 where: short stacking energy: -54.097 Base-Backbone interact. energy: -0.060 local terms energy: -50.089826 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -136.518374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.518374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.518374 (E_RNA) where: Base-Base interactions energy: -88.254 where: short stacking energy: -38.017 Base-Backbone interact. energy: -0.201 local terms energy: -48.063419 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -147.587957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.587957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.587957 (E_RNA) where: Base-Base interactions energy: -92.129 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.232 local terms energy: -55.226500 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -81.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.340247 (E_RNA) where: Base-Base interactions energy: -32.451 where: short stacking energy: -25.059 Base-Backbone interact. energy: -0.081 local terms energy: -48.808613 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -78.145080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.145080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.145080 (E_RNA) where: Base-Base interactions energy: -34.032 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.076 local terms energy: -44.036524 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: 1.569 tors. eta vs tors. theta energy: -7.503 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -77.837765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.837765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.837765 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -22.716 Base-Backbone interact. energy: -0.251 local terms energy: -44.778496 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -80.233446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.233446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.233446 (E_RNA) where: Base-Base interactions energy: -40.553 where: short stacking energy: -16.707 Base-Backbone interact. energy: -0.201 local terms energy: -39.480229 where: bonds (distance) C4'-P energy: -6.982 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -2.268 tors. eta vs tors. theta energy: -2.558 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: 108 Temperature: 0.900000 Total energy: -191.889231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.889231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.889231 (E_RNA) where: Base-Base interactions energy: -130.181 where: short stacking energy: -51.683 Base-Backbone interact. energy: -0.213 local terms energy: -61.495181 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -11.762 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -167.482318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.482318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.482318 (E_RNA) where: Base-Base interactions energy: -108.999 where: short stacking energy: -51.848 Base-Backbone interact. energy: -0.083 local terms energy: -58.399971 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -165.116082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.116082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.116082 (E_RNA) where: Base-Base interactions energy: -102.524 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.103 local terms energy: -62.489176 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -146.742112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.742112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.742112 (E_RNA) where: Base-Base interactions energy: -89.689 where: short stacking energy: -40.955 Base-Backbone interact. energy: 0.741 local terms energy: -57.793674 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -9.406 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -8.253 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -139.867521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.867521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.867521 (E_RNA) where: Base-Base interactions energy: -85.967 where: short stacking energy: -46.860 Base-Backbone interact. energy: -0.461 local terms energy: -53.439166 where: bonds (distance) C4'-P energy: -7.111 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -147.644270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.644270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.644270 (E_RNA) where: Base-Base interactions energy: -86.990 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.437 local terms energy: -60.217603 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -10.898 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -84.683304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.683304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.683304 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -29.316 Base-Backbone interact. energy: -0.066 local terms energy: -44.439085 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -5.626 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -86.021872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.021872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.021872 (E_RNA) where: Base-Base interactions energy: -34.936 where: short stacking energy: -31.106 Base-Backbone interact. energy: -0.014 local terms energy: -51.071516 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -7.706 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -72.324594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.324594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.324594 (E_RNA) where: Base-Base interactions energy: -21.982 where: short stacking energy: -20.612 Base-Backbone interact. energy: -0.007 local terms energy: -50.335104 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -68.554680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.554680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.554680 (E_RNA) where: Base-Base interactions energy: -27.739 where: short stacking energy: -21.669 Base-Backbone interact. energy: -0.166 local terms energy: -40.649986 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -6.340 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -4.351 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -188.583855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.583855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.583855 (E_RNA) where: Base-Base interactions energy: -127.703 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.211 local terms energy: -60.669774 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -8.326 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -185.226686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.226686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.226686 (E_RNA) where: Base-Base interactions energy: -124.024 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.152 local terms energy: -61.050838 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -164.892285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.892285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.892285 (E_RNA) where: Base-Base interactions energy: -107.605 where: short stacking energy: -50.653 Base-Backbone interact. energy: -0.008 local terms energy: -57.279260 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -14.061 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -166.115672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.115672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.115672 (E_RNA) where: Base-Base interactions energy: -104.728 where: short stacking energy: -60.966 Base-Backbone interact. energy: -0.003 local terms energy: -61.384503 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -7.224 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: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -142.452673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.452673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.452673 (E_RNA) where: Base-Base interactions energy: -87.299 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.131 local terms energy: -55.022528 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -10.475 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: 109 Temperature: 1.150000 Total energy: -85.782187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.782187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.782187 (E_RNA) where: Base-Base interactions energy: -37.367 where: short stacking energy: -24.561 Base-Backbone interact. energy: 1.445 local terms energy: -49.859317 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -145.188847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.188847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.188847 (E_RNA) where: Base-Base interactions energy: -93.842 where: short stacking energy: -51.517 Base-Backbone interact. energy: -0.003 local terms energy: -51.343691 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -3.583 tors. eta vs tors. theta energy: -16.793 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -85.489097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.489097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.489097 (E_RNA) where: Base-Base interactions energy: -29.555 where: short stacking energy: -29.228 Base-Backbone interact. energy: -0.696 local terms energy: -55.238034 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -11.685 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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -69.004644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.004644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.004644 (E_RNA) where: Base-Base interactions energy: -27.896 where: short stacking energy: -23.054 Base-Backbone interact. energy: -1.101 local terms energy: -40.007460 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -4.092 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -72.763381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.763381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.763381 (E_RNA) where: Base-Base interactions energy: -31.497 where: short stacking energy: -31.497 Base-Backbone interact. energy: -0.050 local terms energy: -41.216029 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -9.477 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -200.731089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.731089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.731089 (E_RNA) where: Base-Base interactions energy: -143.575 where: short stacking energy: -44.317 Base-Backbone interact. energy: -0.078 local terms energy: -57.077774 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -186.096209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.096209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.096209 (E_RNA) where: Base-Base interactions energy: -127.518 where: short stacking energy: -50.943 Base-Backbone interact. energy: 1.608 local terms energy: -60.185568 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -13.437 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -169.759052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.759052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.759052 (E_RNA) where: Base-Base interactions energy: -104.279 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.277 local terms energy: -65.203472 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -18.000 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -157.748981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.748981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.748981 (E_RNA) where: Base-Base interactions energy: -96.408 where: short stacking energy: -53.565 Base-Backbone interact. energy: -0.094 local terms energy: -61.247467 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -12.931 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -119.709627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.709627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.709627 (E_RNA) where: Base-Base interactions energy: -78.483 where: short stacking energy: -27.465 Base-Backbone interact. energy: 0.504 local terms energy: -41.731096 where: bonds (distance) C4'-P energy: -7.529 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -110.758539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.758539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.758539 (E_RNA) where: Base-Base interactions energy: -60.512 where: short stacking energy: -40.867 Base-Backbone interact. energy: 0.458 local terms energy: -50.704207 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -145.610503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.610503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.610503 (E_RNA) where: Base-Base interactions energy: -87.047 where: short stacking energy: -44.123 Base-Backbone interact. energy: -0.091 local terms energy: -58.471873 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -87.938295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.938295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.938295 (E_RNA) where: Base-Base interactions energy: -31.572 where: short stacking energy: -30.978 Base-Backbone interact. energy: -0.173 local terms energy: -56.193524 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -9.013 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: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -76.970608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.970608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.970608 (E_RNA) where: Base-Base interactions energy: -30.605 where: short stacking energy: -19.310 Base-Backbone interact. energy: -0.105 local terms energy: -46.259770 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -5.629 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -72.152839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.152839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.152839 (E_RNA) where: Base-Base interactions energy: -16.958 where: short stacking energy: -16.958 Base-Backbone interact. energy: -0.080 local terms energy: -55.114680 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -194.301705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.301705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.301705 (E_RNA) where: Base-Base interactions energy: -134.528 where: short stacking energy: -44.608 Base-Backbone interact. energy: -0.236 local terms energy: -59.537143 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -12.460 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -159.108531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.108531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.108531 (E_RNA) where: Base-Base interactions energy: -94.995 where: short stacking energy: -48.770 Base-Backbone interact. energy: -0.000 local terms energy: -64.113111 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -186.122875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.122875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.122875 (E_RNA) where: Base-Base interactions energy: -123.914 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.228 local terms energy: -61.981797 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -163.257126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.257126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.257126 (E_RNA) where: Base-Base interactions energy: -97.790 where: short stacking energy: -55.099 Base-Backbone interact. energy: -0.016 local terms energy: -65.450917 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -7.689 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -113.763193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.763193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.763193 (E_RNA) where: Base-Base interactions energy: -72.559 where: short stacking energy: -35.316 Base-Backbone interact. energy: -0.808 local terms energy: -40.396620 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -4.869 flat angles P-C4'-P energy: -2.843 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: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -147.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.402917 (E_RNA) where: Base-Base interactions energy: -91.119 where: short stacking energy: -50.201 Base-Backbone interact. energy: -0.270 local terms energy: -56.013371 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -97.325656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.325656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.325656 (E_RNA) where: Base-Base interactions energy: -44.809 where: short stacking energy: -23.407 Base-Backbone interact. energy: -0.013 local terms energy: -52.504131 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -92.154321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.154321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.154321 (E_RNA) where: Base-Base interactions energy: -44.771 where: short stacking energy: -44.771 Base-Backbone interact. energy: -0.117 local terms energy: -47.266546 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -4.752 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -62.069352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.069352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.069352 (E_RNA) where: Base-Base interactions energy: -22.562 where: short stacking energy: -17.267 Base-Backbone interact. energy: -0.591 local terms energy: -38.915850 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -65.844453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.844453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.844453 (E_RNA) where: Base-Base interactions energy: -27.485 where: short stacking energy: -15.069 Base-Backbone interact. energy: -0.218 local terms energy: -38.141250 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: 3.490 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -196.053883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.053883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.053883 (E_RNA) where: Base-Base interactions energy: -134.392 where: short stacking energy: -53.664 Base-Backbone interact. energy: -0.160 local terms energy: -61.501564 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -158.125499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.125499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.125499 (E_RNA) where: Base-Base interactions energy: -99.848 where: short stacking energy: -51.687 Base-Backbone interact. energy: -0.143 local terms energy: -58.134602 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -13.454 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -179.753336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.753336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.753336 (E_RNA) where: Base-Base interactions energy: -115.755 where: short stacking energy: -39.431 Base-Backbone interact. energy: -0.101 local terms energy: -63.897184 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -10.988 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -148.560163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.560163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.560163 (E_RNA) where: Base-Base interactions energy: -94.668 where: short stacking energy: -34.349 Base-Backbone interact. energy: -0.144 local terms energy: -53.747535 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -153.076326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.076326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.076326 (E_RNA) where: Base-Base interactions energy: -91.727 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.402 local terms energy: -60.947090 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -87.083365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.083365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.083365 (E_RNA) where: Base-Base interactions energy: -33.277 where: short stacking energy: -27.484 Base-Backbone interact. energy: -0.181 local terms energy: -53.625191 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -82.741951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.741951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.741951 (E_RNA) where: Base-Base interactions energy: -31.775 where: short stacking energy: -26.306 Base-Backbone interact. energy: -0.125 local terms energy: -50.841901 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -78.548278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.548278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.548278 (E_RNA) where: Base-Base interactions energy: -34.614 where: short stacking energy: -34.614 Base-Backbone interact. energy: -0.097 local terms energy: -43.837498 where: bonds (distance) C4'-P energy: -4.502 bonds (distance) P-C4' energy: -7.252 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -7.099 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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -77.984999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.984999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.984999 (E_RNA) where: Base-Base interactions energy: -33.204 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.116 local terms energy: -44.664831 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -7.930 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -69.109596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.109596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.109596 (E_RNA) where: Base-Base interactions energy: -28.521 where: short stacking energy: -28.521 Base-Backbone interact. energy: 0.293 local terms energy: -40.881733 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -191.037505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.037505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.037505 (E_RNA) where: Base-Base interactions energy: -131.145 where: short stacking energy: -50.571 Base-Backbone interact. energy: -0.043 local terms energy: -59.848827 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -10.002 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -190.532037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.532037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.532037 (E_RNA) where: Base-Base interactions energy: -123.285 where: short stacking energy: -45.535 Base-Backbone interact. energy: 0.111 local terms energy: -67.357994 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.583 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -177.503416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.503416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.503416 (E_RNA) where: Base-Base interactions energy: -109.517 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.001 local terms energy: -67.986014 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -17.410 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -156.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.509585 (E_RNA) where: Base-Base interactions energy: -96.801 where: short stacking energy: -45.088 Base-Backbone interact. energy: -0.348 local terms energy: -59.360401 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -147.747096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.747096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.747096 (E_RNA) where: Base-Base interactions energy: -93.375 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.100 local terms energy: -54.272612 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -10.450 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -101.972082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.972082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.972082 (E_RNA) where: Base-Base interactions energy: -55.412 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.082 local terms energy: -46.477344 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -8.042 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -7.849 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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -88.233166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.233166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.233166 (E_RNA) where: Base-Base interactions energy: -38.501 where: short stacking energy: -35.010 Base-Backbone interact. energy: -0.134 local terms energy: -49.597552 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -9.927 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.869 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: 113 Temperature: 1.250000 Total energy: -83.409976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.409976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.409976 (E_RNA) where: Base-Base interactions energy: -39.736 where: short stacking energy: -29.629 Base-Backbone interact. energy: -0.213 local terms energy: -43.460660 where: bonds (distance) C4'-P energy: -4.544 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -71.872129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.872129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.872129 (E_RNA) where: Base-Base interactions energy: -24.159 where: short stacking energy: -24.159 Base-Backbone interact. energy: -0.229 local terms energy: -47.483569 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -82.790641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.790641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.790641 (E_RNA) where: Base-Base interactions energy: -34.158 where: short stacking energy: -20.263 Base-Backbone interact. energy: -0.065 local terms energy: -48.567295 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -190.196006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.196006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.196006 (E_RNA) where: Base-Base interactions energy: -128.063 where: short stacking energy: -55.654 Base-Backbone interact. energy: -0.357 local terms energy: -61.776344 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -178.858867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.858867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.858867 (E_RNA) where: Base-Base interactions energy: -120.859 where: short stacking energy: -41.628 Base-Backbone interact. energy: -0.613 local terms energy: -57.386672 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -169.055905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.055905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.055905 (E_RNA) where: Base-Base interactions energy: -100.929 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.033 local terms energy: -68.094357 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -168.018107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.018107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.018107 (E_RNA) where: Base-Base interactions energy: -109.681 where: short stacking energy: -52.977 Base-Backbone interact. energy: -0.015 local terms energy: -58.322800 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -1.411 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -145.975511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.975511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.975511 (E_RNA) where: Base-Base interactions energy: -85.730 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.099 local terms energy: -60.146039 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -92.364128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.364128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.364128 (E_RNA) where: Base-Base interactions energy: -38.259 where: short stacking energy: -26.868 Base-Backbone interact. energy: -0.011 local terms energy: -54.094091 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -9.016 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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -110.644461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.644461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.644461 (E_RNA) where: Base-Base interactions energy: -69.513 where: short stacking energy: -32.102 Base-Backbone interact. energy: 1.589 local terms energy: -42.720307 where: bonds (distance) C4'-P energy: -6.812 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -80.517169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.517169 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -32.426 Base-Backbone interact. energy: -0.090 local terms energy: -43.852226 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -81.805405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.805405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.805405 (E_RNA) where: Base-Base interactions energy: -41.400 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.070 local terms energy: -40.336258 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -4.571 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -62.164710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.164710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.164710 (E_RNA) where: Base-Base interactions energy: -23.018 where: short stacking energy: -22.342 Base-Backbone interact. energy: -0.142 local terms energy: -39.004628 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -2.377 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -186.756942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.756942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.756942 (E_RNA) where: Base-Base interactions energy: -127.866 where: short stacking energy: -53.264 Base-Backbone interact. energy: 0.044 local terms energy: -58.935017 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -10.793 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -167.593906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.593906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.593906 (E_RNA) where: Base-Base interactions energy: -99.888 where: short stacking energy: -59.944 Base-Backbone interact. energy: -0.503 local terms energy: -67.202948 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -187.521600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.521600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.521600 (E_RNA) where: Base-Base interactions energy: -131.523 where: short stacking energy: -41.887 Base-Backbone interact. energy: -0.315 local terms energy: -55.684333 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -8.752 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -167.132296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.132296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.132296 (E_RNA) where: Base-Base interactions energy: -109.353 where: short stacking energy: -53.640 Base-Backbone interact. energy: -0.355 local terms energy: -57.423813 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -140.826329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.826329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.826329 (E_RNA) where: Base-Base interactions energy: -84.273 where: short stacking energy: -42.318 Base-Backbone interact. energy: -1.581 local terms energy: -54.971620 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -106.979036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.979036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.979036 (E_RNA) where: Base-Base interactions energy: -57.235 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.060 local terms energy: -49.684433 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.358 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -101.667727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.667727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.667727 (E_RNA) where: Base-Base interactions energy: -37.727 where: short stacking energy: -37.727 Base-Backbone interact. energy: -0.007 local terms energy: -63.934147 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -82.039060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.039060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.039060 (E_RNA) where: Base-Base interactions energy: -35.490 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.394 local terms energy: -46.154844 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -5.790 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -77.949705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.949705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.949705 (E_RNA) where: Base-Base interactions energy: -28.935 where: short stacking energy: -23.140 Base-Backbone interact. energy: 0.240 local terms energy: -49.254775 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -72.961940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.961940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.961940 (E_RNA) where: Base-Base interactions energy: -25.493 where: short stacking energy: -18.766 Base-Backbone interact. energy: -0.264 local terms energy: -47.205380 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -192.215101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.215101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.215101 (E_RNA) where: Base-Base interactions energy: -130.066 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.143 local terms energy: -62.006312 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -168.807961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.807961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.807961 (E_RNA) where: Base-Base interactions energy: -105.437 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.002 local terms energy: -63.368844 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -15.058 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -188.042860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.042860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.042860 (E_RNA) where: Base-Base interactions energy: -136.447 where: short stacking energy: -37.515 Base-Backbone interact. energy: 2.927 local terms energy: -54.523386 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -165.118224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.118224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.118224 (E_RNA) where: Base-Base interactions energy: -114.301 where: short stacking energy: -41.719 Base-Backbone interact. energy: -0.272 local terms energy: -50.545075 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -4.122 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -148.263621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.263621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.263621 (E_RNA) where: Base-Base interactions energy: -88.993 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.377 local terms energy: -58.893588 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -9.883 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -84.125085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.125085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.125085 (E_RNA) where: Base-Base interactions energy: -41.495 where: short stacking energy: -22.460 Base-Backbone interact. energy: -0.330 local terms energy: -42.300478 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -96.110693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110693 (E_RNA) where: Base-Base interactions energy: -48.809 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.023 local terms energy: -47.277867 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -5.128 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -78.048502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.048502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.048502 (E_RNA) where: Base-Base interactions energy: -30.715 where: short stacking energy: -30.715 Base-Backbone interact. energy: -0.139 local terms energy: -47.194277 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -4.562 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: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -64.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.833369 (E_RNA) where: Base-Base interactions energy: -23.811 where: short stacking energy: -18.232 Base-Backbone interact. energy: -0.165 local terms energy: -40.857547 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: 0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -64.139987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.139987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.139987 (E_RNA) where: Base-Base interactions energy: -23.076 where: short stacking energy: -21.451 Base-Backbone interact. energy: -0.068 local terms energy: -40.995489 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -4.228 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -187.170201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.170201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.170201 (E_RNA) where: Base-Base interactions energy: -127.196 where: short stacking energy: -52.400 Base-Backbone interact. energy: 0.426 local terms energy: -60.400219 where: bonds (distance) C4'-P energy: -7.891 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -13.886 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -164.029181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.029181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.029181 (E_RNA) where: Base-Base interactions energy: -100.520 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.087 local terms energy: -63.421595 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -10.135 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -187.390584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.390584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.390584 (E_RNA) where: Base-Base interactions energy: -130.088 where: short stacking energy: -43.016 Base-Backbone interact. energy: -1.376 local terms energy: -55.926853 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -10.062 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -163.883166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.883166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.883166 (E_RNA) where: Base-Base interactions energy: -108.185 where: short stacking energy: -50.014 Base-Backbone interact. energy: -0.332 local terms energy: -55.365593 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -147.840857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.840857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.840857 (E_RNA) where: Base-Base interactions energy: -86.923 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.081 local terms energy: -60.836573 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -11.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -121.366865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.366865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.366865 (E_RNA) where: Base-Base interactions energy: -65.052 where: short stacking energy: -42.736 Base-Backbone interact. energy: -0.008 local terms energy: -56.305980 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -11.043 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -82.348485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.348485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.348485 (E_RNA) where: Base-Base interactions energy: -35.339 where: short stacking energy: -23.682 Base-Backbone interact. energy: -0.097 local terms energy: -46.912603 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -77.642347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.642347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.642347 (E_RNA) where: Base-Base interactions energy: -31.855 where: short stacking energy: -31.464 Base-Backbone interact. energy: -0.077 local terms energy: -45.710395 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -77.124954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.124954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.124954 (E_RNA) where: Base-Base interactions energy: -39.789 where: short stacking energy: -25.921 Base-Backbone interact. energy: -0.113 local terms energy: -37.222961 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -6.803 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -78.643937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.643937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.643937 (E_RNA) where: Base-Base interactions energy: -33.889 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.039 local terms energy: -44.716217 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -9.574 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: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -175.058257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.058257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.058257 (E_RNA) where: Base-Base interactions energy: -109.587 where: short stacking energy: -56.826 Base-Backbone interact. energy: 1.590 local terms energy: -67.060968 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -176.334772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.334772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.334772 (E_RNA) where: Base-Base interactions energy: -118.984 where: short stacking energy: -45.667 Base-Backbone interact. energy: -0.585 local terms energy: -56.765932 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -181.250261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.250261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.250261 (E_RNA) where: Base-Base interactions energy: -131.453 where: short stacking energy: -39.414 Base-Backbone interact. energy: 0.897 local terms energy: -50.693963 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -152.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.568737 (E_RNA) where: Base-Base interactions energy: -102.112 where: short stacking energy: -47.155 Base-Backbone interact. energy: -0.023 local terms energy: -50.434503 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -129.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.150345 (E_RNA) where: Base-Base interactions energy: -74.879 where: short stacking energy: -43.753 Base-Backbone interact. energy: 0.976 local terms energy: -55.247100 where: bonds (distance) C4'-P energy: -7.644 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -10.300 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -134.755404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.755404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.755404 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.048 local terms energy: -58.217668 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -9.498 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -77.947346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.947346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.947346 (E_RNA) where: Base-Base interactions energy: -29.982 where: short stacking energy: -29.509 Base-Backbone interact. energy: 0.032 local terms energy: -47.997385 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -4.998 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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -76.139109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.139109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.139109 (E_RNA) where: Base-Base interactions energy: -29.112 where: short stacking energy: -29.112 Base-Backbone interact. energy: 0.436 local terms energy: -47.463281 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -6.566 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -79.070198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.070198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.070198 (E_RNA) where: Base-Base interactions energy: -36.626 where: short stacking energy: -23.668 Base-Backbone interact. energy: -0.045 local terms energy: -42.399357 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -70.905612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.905612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.905612 (E_RNA) where: Base-Base interactions energy: -23.386 where: short stacking energy: -19.593 Base-Backbone interact. energy: -0.395 local terms energy: -47.124652 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -173.734064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.734064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.734064 (E_RNA) where: Base-Base interactions energy: -109.302 where: short stacking energy: -49.524 Base-Backbone interact. energy: -0.739 local terms energy: -63.693015 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -16.028 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -194.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.849097 (E_RNA) where: Base-Base interactions energy: -138.599 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.376 local terms energy: -55.874549 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -183.359363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.359363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.359363 (E_RNA) where: Base-Base interactions energy: -122.086 where: short stacking energy: -49.331 Base-Backbone interact. energy: -0.155 local terms energy: -61.118732 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -9.166 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -142.786399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.786399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.786399 (E_RNA) where: Base-Base interactions energy: -90.400 where: short stacking energy: -34.105 Base-Backbone interact. energy: 1.577 local terms energy: -53.962819 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -107.087884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.087884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.087884 (E_RNA) where: Base-Base interactions energy: -57.228 where: short stacking energy: -28.858 Base-Backbone interact. energy: -0.101 local terms energy: -49.759102 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -9.710 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -147.696911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.696911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.696911 (E_RNA) where: Base-Base interactions energy: -100.008 where: short stacking energy: -42.426 Base-Backbone interact. energy: 0.345 local terms energy: -48.033900 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -74.896507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.896507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.896507 (E_RNA) where: Base-Base interactions energy: -29.255 where: short stacking energy: -29.255 Base-Backbone interact. energy: -0.021 local terms energy: -45.619987 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -71.214149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.214149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.214149 (E_RNA) where: Base-Base interactions energy: -24.768 where: short stacking energy: -24.768 Base-Backbone interact. energy: -0.077 local terms energy: -46.369241 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -71.891084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.891084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.891084 (E_RNA) where: Base-Base interactions energy: -34.888 where: short stacking energy: -22.964 Base-Backbone interact. energy: -0.317 local terms energy: -36.686647 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -8.049 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -71.679989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.679989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.679989 (E_RNA) where: Base-Base interactions energy: -26.003 where: short stacking energy: -22.647 Base-Backbone interact. energy: -0.193 local terms energy: -45.483905 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -194.273791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.273791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.273791 (E_RNA) where: Base-Base interactions energy: -136.104 where: short stacking energy: -44.521 Base-Backbone interact. energy: -0.534 local terms energy: -57.636233 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -177.281526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.281526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.281526 (E_RNA) where: Base-Base interactions energy: -102.840 where: short stacking energy: -48.802 Base-Backbone interact. energy: -0.519 local terms energy: -73.922128 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -186.630021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.630021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.630021 (E_RNA) where: Base-Base interactions energy: -122.231 where: short stacking energy: -52.258 Base-Backbone interact. energy: -0.229 local terms energy: -64.169986 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -140.776900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.776900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.776900 (E_RNA) where: Base-Base interactions energy: -83.989 where: short stacking energy: -30.592 Base-Backbone interact. energy: -0.089 local terms energy: -56.698703 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -155.725035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.725035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.725035 (E_RNA) where: Base-Base interactions energy: -89.308 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.484 local terms energy: -65.932945 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -84.963681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.963681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.963681 (E_RNA) where: Base-Base interactions energy: -37.783 where: short stacking energy: -35.585 Base-Backbone interact. energy: -0.097 local terms energy: -47.083865 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -84.739087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.739087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.739087 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -33.629 Base-Backbone interact. energy: -0.024 local terms energy: -47.757489 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -71.006488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.006488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.006488 (E_RNA) where: Base-Base interactions energy: -25.790 where: short stacking energy: -24.266 Base-Backbone interact. energy: 0.663 local terms energy: -45.879257 where: bonds (distance) C4'-P energy: -7.325 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -5.812 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -65.719977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.719977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.719977 (E_RNA) where: Base-Base interactions energy: -23.652 where: short stacking energy: -23.652 Base-Backbone interact. energy: -0.105 local terms energy: -41.963426 where: bonds (distance) C4'-P energy: -4.855 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -76.462185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.462185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.462185 (E_RNA) where: Base-Base interactions energy: -29.175 where: short stacking energy: -29.175 Base-Backbone interact. energy: 0.324 local terms energy: -47.611192 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -5.361 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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -196.759339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.759339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.759339 (E_RNA) where: Base-Base interactions energy: -139.134 where: short stacking energy: -44.406 Base-Backbone interact. energy: 1.030 local terms energy: -58.655103 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -174.087462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.087462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.087462 (E_RNA) where: Base-Base interactions energy: -109.318 where: short stacking energy: -54.675 Base-Backbone interact. energy: -0.002 local terms energy: -64.767707 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -16.931 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -173.650339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.650339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.650339 (E_RNA) where: Base-Base interactions energy: -104.105 where: short stacking energy: -60.029 Base-Backbone interact. energy: 0.044 local terms energy: -69.589861 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -149.060710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.060710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.060710 (E_RNA) where: Base-Base interactions energy: -93.623 where: short stacking energy: -40.849 Base-Backbone interact. energy: -0.152 local terms energy: -55.285905 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -144.635708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.635708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.635708 (E_RNA) where: Base-Base interactions energy: -80.011 where: short stacking energy: -49.182 Base-Backbone interact. energy: -0.003 local terms energy: -64.622258 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -96.010185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.010185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.010185 (E_RNA) where: Base-Base interactions energy: -42.466 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.060 local terms energy: -53.483674 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -81.359324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.359324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.359324 (E_RNA) where: Base-Base interactions energy: -32.777 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.018 local terms energy: -48.564469 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -74.655150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.655150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.655150 (E_RNA) where: Base-Base interactions energy: -26.836 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.020 local terms energy: -47.799732 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -78.026979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.026979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.026979 (E_RNA) where: Base-Base interactions energy: -33.302 where: short stacking energy: -33.302 Base-Backbone interact. energy: -0.007 local terms energy: -44.717999 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -70.645146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.645146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.645146 (E_RNA) where: Base-Base interactions energy: -19.243 where: short stacking energy: -19.038 Base-Backbone interact. energy: -0.001 local terms energy: -51.401606 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -189.338251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.338251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.338251 (E_RNA) where: Base-Base interactions energy: -135.609 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.453 local terms energy: -53.276140 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -10.167 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -180.091051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.091051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.091051 (E_RNA) where: Base-Base interactions energy: -112.948 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.000 local terms energy: -67.142355 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -163.285093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.285093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.285093 (E_RNA) where: Base-Base interactions energy: -101.210 where: short stacking energy: -55.154 Base-Backbone interact. energy: -0.099 local terms energy: -61.975594 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -14.038 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -159.680062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.680062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.680062 (E_RNA) where: Base-Base interactions energy: -99.878 where: short stacking energy: -50.682 Base-Backbone interact. energy: -0.003 local terms energy: -59.799633 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -145.424376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.424376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.424376 (E_RNA) where: Base-Base interactions energy: -90.408 where: short stacking energy: -44.430 Base-Backbone interact. energy: -0.111 local terms energy: -54.905036 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -95.138531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.138531 (E_RNA) where: Base-Base interactions energy: -51.353 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.212 local terms energy: -43.573383 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -7.936 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -84.664847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.664847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.664847 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -34.478 Base-Backbone interact. energy: 1.629 local terms energy: -51.101198 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -6.371 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: 122 Temperature: 1.250000 Total energy: -84.982361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.982361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.982361 (E_RNA) where: Base-Base interactions energy: -37.620 where: short stacking energy: -29.029 Base-Backbone interact. energy: -0.016 local terms energy: -47.345955 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -5.481 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -68.495485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.495485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.495485 (E_RNA) where: Base-Base interactions energy: -24.153 where: short stacking energy: -24.153 Base-Backbone interact. energy: 0.492 local terms energy: -44.833728 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -70.758997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.758997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.758997 (E_RNA) where: Base-Base interactions energy: -22.823 where: short stacking energy: -21.088 Base-Backbone interact. energy: -0.040 local terms energy: -47.896300 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -10.341 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -198.156893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.156893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.156893 (E_RNA) where: Base-Base interactions energy: -139.132 where: short stacking energy: -43.024 Base-Backbone interact. energy: -0.697 local terms energy: -58.328018 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -8.641 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -172.936176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.936176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.936176 (E_RNA) where: Base-Base interactions energy: -107.924 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.001 local terms energy: -65.011344 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -168.290374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.290374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.290374 (E_RNA) where: Base-Base interactions energy: -103.567 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.088 local terms energy: -64.635551 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -17.391 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -146.870696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.870696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.870696 (E_RNA) where: Base-Base interactions energy: -87.432 where: short stacking energy: -44.703 Base-Backbone interact. energy: -0.887 local terms energy: -58.551289 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -161.495788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.495788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.495788 (E_RNA) where: Base-Base interactions energy: -107.068 where: short stacking energy: -43.672 Base-Backbone interact. energy: 2.211 local terms energy: -56.638782 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -84.844559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.844559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.844559 (E_RNA) where: Base-Base interactions energy: -35.287 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.007 local terms energy: -49.550598 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -87.178198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.178198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.178198 (E_RNA) where: Base-Base interactions energy: -38.691 where: short stacking energy: -31.219 Base-Backbone interact. energy: 0.233 local terms energy: -48.720134 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -75.173035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.173035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.173035 (E_RNA) where: Base-Base interactions energy: -28.943 where: short stacking energy: -28.943 Base-Backbone interact. energy: -0.185 local terms energy: -46.045531 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -71.199808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.199808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.199808 (E_RNA) where: Base-Base interactions energy: -33.811 where: short stacking energy: -32.395 Base-Backbone interact. energy: -0.775 local terms energy: -36.613307 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -5.444 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -64.137981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.137981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.137981 (E_RNA) where: Base-Base interactions energy: -18.609 where: short stacking energy: -17.039 Base-Backbone interact. energy: -0.020 local terms energy: -45.508698 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -192.260021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.260021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.260021 (E_RNA) where: Base-Base interactions energy: -132.346 where: short stacking energy: -40.737 Base-Backbone interact. energy: -0.884 local terms energy: -59.029867 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -8.896 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: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -174.079607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.079607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.079607 (E_RNA) where: Base-Base interactions energy: -101.211 where: short stacking energy: -55.764 Base-Backbone interact. energy: -0.753 local terms energy: -72.115902 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -167.384480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.384480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.384480 (E_RNA) where: Base-Base interactions energy: -103.283 where: short stacking energy: -41.432 Base-Backbone interact. energy: -0.672 local terms energy: -63.430161 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -148.118794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.118794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.118794 (E_RNA) where: Base-Base interactions energy: -89.370 where: short stacking energy: -43.789 Base-Backbone interact. energy: -0.021 local terms energy: -58.728547 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -12.389 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -106.264720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.264720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.264720 (E_RNA) where: Base-Base interactions energy: -52.662 where: short stacking energy: -41.059 Base-Backbone interact. energy: -0.002 local terms energy: -53.600445 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -6.556 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: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -129.645497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.645497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.645497 (E_RNA) where: Base-Base interactions energy: -82.602 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.042 local terms energy: -47.001208 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -5.447 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -8.099 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -80.948202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.948202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.948202 (E_RNA) where: Base-Base interactions energy: -36.440 where: short stacking energy: -25.154 Base-Backbone interact. energy: -0.171 local terms energy: -44.337417 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -74.003851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.003851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.003851 (E_RNA) where: Base-Base interactions energy: -25.751 where: short stacking energy: -24.536 Base-Backbone interact. energy: -0.149 local terms energy: -48.103740 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -72.242891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.242891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.242891 (E_RNA) where: Base-Base interactions energy: -25.078 where: short stacking energy: -25.078 Base-Backbone interact. energy: -0.001 local terms energy: -47.163440 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -6.524 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -61.180050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.180050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.180050 (E_RNA) where: Base-Base interactions energy: -25.761 where: short stacking energy: -17.540 Base-Backbone interact. energy: -0.442 local terms energy: -34.977005 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -6.130 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -195.835702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.835702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.835702 (E_RNA) where: Base-Base interactions energy: -135.399 where: short stacking energy: -41.009 Base-Backbone interact. energy: -2.502 local terms energy: -57.934923 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -175.522290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.522290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.522290 (E_RNA) where: Base-Base interactions energy: -108.186 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.518 local terms energy: -66.817965 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -160.078785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.078785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.078785 (E_RNA) where: Base-Base interactions energy: -98.930 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.001 local terms energy: -61.147236 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -8.970 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -150.242908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.242908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.242908 (E_RNA) where: Base-Base interactions energy: -90.371 where: short stacking energy: -48.575 Base-Backbone interact. energy: -0.101 local terms energy: -59.771019 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -106.126028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.126028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.126028 (E_RNA) where: Base-Base interactions energy: -49.306 where: short stacking energy: -49.306 Base-Backbone interact. energy: 0.377 local terms energy: -57.197070 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -156.894494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.894494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.894494 (E_RNA) where: Base-Base interactions energy: -97.196 where: short stacking energy: -51.688 Base-Backbone interact. energy: -0.003 local terms energy: -59.696018 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -8.927 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -10.247 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -88.521297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.521297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.521297 (E_RNA) where: Base-Base interactions energy: -36.813 where: short stacking energy: -36.813 Base-Backbone interact. energy: -0.049 local terms energy: -51.658996 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -82.374229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.374229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.374229 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.163 local terms energy: -46.663079 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -4.740 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -82.836181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.836181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.836181 (E_RNA) where: Base-Base interactions energy: -41.065 where: short stacking energy: -29.206 Base-Backbone interact. energy: -0.369 local terms energy: -41.402394 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -9.474 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: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -74.380325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.380325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.380325 (E_RNA) where: Base-Base interactions energy: -32.035 where: short stacking energy: -30.906 Base-Backbone interact. energy: -0.004 local terms energy: -42.341657 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -197.113444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.113444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.113444 (E_RNA) where: Base-Base interactions energy: -137.127 where: short stacking energy: -45.612 Base-Backbone interact. energy: -0.332 local terms energy: -59.654435 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -174.127570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.127570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.127570 (E_RNA) where: Base-Base interactions energy: -107.810 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.403 local terms energy: -65.914289 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -7.547 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -155.118441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.118441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.118441 (E_RNA) where: Base-Base interactions energy: -89.593 where: short stacking energy: -48.755 Base-Backbone interact. energy: -0.053 local terms energy: -65.472362 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -167.020156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.020156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.020156 (E_RNA) where: Base-Base interactions energy: -107.966 where: short stacking energy: -51.533 Base-Backbone interact. energy: 0.669 local terms energy: -59.723275 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -172.295683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.295683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.295683 (E_RNA) where: Base-Base interactions energy: -107.598 where: short stacking energy: -65.228 Base-Backbone interact. energy: -0.002 local terms energy: -64.695881 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -82.890707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.890707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.890707 (E_RNA) where: Base-Base interactions energy: -37.342 where: short stacking energy: -20.491 Base-Backbone interact. energy: -0.043 local terms energy: -45.505452 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -7.651 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -88.520495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.520495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.520495 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -37.762 Base-Backbone interact. energy: 2.514 local terms energy: -53.272688 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -10.491 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -77.020648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.020648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.020648 (E_RNA) where: Base-Base interactions energy: -33.320 where: short stacking energy: -33.320 Base-Backbone interact. energy: -0.019 local terms energy: -43.681523 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -86.133805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.133805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.133805 (E_RNA) where: Base-Base interactions energy: -54.296 where: short stacking energy: -24.101 Base-Backbone interact. energy: -0.296 local terms energy: -31.541652 where: bonds (distance) C4'-P energy: -5.248 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -4.944 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -69.516273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.516273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.516273 (E_RNA) where: Base-Base interactions energy: -24.482 where: short stacking energy: -24.482 Base-Backbone interact. energy: -0.170 local terms energy: -44.864053 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -192.504629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.504629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.504629 (E_RNA) where: Base-Base interactions energy: -135.424 where: short stacking energy: -48.871 Base-Backbone interact. energy: -0.282 local terms energy: -56.798232 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -161.183931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.183931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.183931 (E_RNA) where: Base-Base interactions energy: -94.242 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.445 local terms energy: -66.497270 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -172.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249320 (E_RNA) where: Base-Base interactions energy: -110.846 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.509 local terms energy: -60.894427 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -8.748 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -168.364294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.364294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.364294 (E_RNA) where: Base-Base interactions energy: -108.895 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.001 local terms energy: -59.468451 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -151.284792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.284792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.284792 (E_RNA) where: Base-Base interactions energy: -93.554 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.132 local terms energy: -57.599075 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.673 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -91.847950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.847950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.847950 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -31.663 Base-Backbone interact. energy: -0.120 local terms energy: -47.453407 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -4.959 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -103.576699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.576699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.576699 (E_RNA) where: Base-Base interactions energy: -60.103 where: short stacking energy: -23.836 Base-Backbone interact. energy: -0.146 local terms energy: -43.328081 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -1.904 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -80.272578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.272578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.272578 (E_RNA) where: Base-Base interactions energy: -42.813 where: short stacking energy: -29.443 Base-Backbone interact. energy: 1.275 local terms energy: -38.734776 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -1.430 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -76.088466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.088466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.088466 (E_RNA) where: Base-Base interactions energy: -28.572 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.060 local terms energy: -47.456828 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -68.787524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.787524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.787524 (E_RNA) where: Base-Base interactions energy: -24.079 where: short stacking energy: -24.079 Base-Backbone interact. energy: 0.502 local terms energy: -45.210055 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -8.689 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -197.328894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.328894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.328894 (E_RNA) where: Base-Base interactions energy: -140.905 where: short stacking energy: -42.827 Base-Backbone interact. energy: -0.306 local terms energy: -56.117741 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -5.447 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -174.345904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.345904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.345904 (E_RNA) where: Base-Base interactions energy: -111.824 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.010 local terms energy: -62.511995 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -169.636524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.636524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.636524 (E_RNA) where: Base-Base interactions energy: -109.223 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.078 local terms energy: -60.336022 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -158.036897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.036897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.036897 (E_RNA) where: Base-Base interactions energy: -96.683 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.253 local terms energy: -61.100782 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -148.068781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.068781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.068781 (E_RNA) where: Base-Base interactions energy: -90.315 where: short stacking energy: -40.431 Base-Backbone interact. energy: -0.357 local terms energy: -57.396481 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -90.568901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.568901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.568901 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -29.733 Base-Backbone interact. energy: -0.068 local terms energy: -47.965830 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -3.856 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -106.777915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.777915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.777915 (E_RNA) where: Base-Base interactions energy: -58.342 where: short stacking energy: -31.421 Base-Backbone interact. energy: -0.045 local terms energy: -48.390710 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -7.220 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -79.247968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.247968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.247968 (E_RNA) where: Base-Base interactions energy: -36.404 where: short stacking energy: -36.404 Base-Backbone interact. energy: -0.031 local terms energy: -42.813240 where: bonds (distance) C4'-P energy: -5.814 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -79.710451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.710451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.710451 (E_RNA) where: Base-Base interactions energy: -34.642 where: short stacking energy: -22.055 Base-Backbone interact. energy: -0.099 local terms energy: -44.969642 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -80.899841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.899841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.899841 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.349 local terms energy: -42.118079 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -196.099107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.099107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.099107 (E_RNA) where: Base-Base interactions energy: -133.651 where: short stacking energy: -47.342 Base-Backbone interact. energy: -0.113 local terms energy: -62.335474 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -169.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.589809 (E_RNA) where: Base-Base interactions energy: -111.211 where: short stacking energy: -50.251 Base-Backbone interact. energy: 3.069 local terms energy: -61.447813 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -14.268 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -163.345612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.345612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.345612 (E_RNA) where: Base-Base interactions energy: -106.726 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.299 local terms energy: -56.321394 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -157.273005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.273005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.273005 (E_RNA) where: Base-Base interactions energy: -97.867 where: short stacking energy: -48.769 Base-Backbone interact. energy: -0.002 local terms energy: -59.404384 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -156.488123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.488123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.488123 (E_RNA) where: Base-Base interactions energy: -102.797 where: short stacking energy: -46.795 Base-Backbone interact. energy: -0.004 local terms energy: -53.686755 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -102.792841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.792841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.792841 (E_RNA) where: Base-Base interactions energy: -49.526 where: short stacking energy: -33.485 Base-Backbone interact. energy: -0.725 local terms energy: -52.541451 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -6.165 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -83.809346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.809346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.809346 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -28.313 Base-Backbone interact. energy: -0.042 local terms energy: -46.134175 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -84.980731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.980731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.980731 (E_RNA) where: Base-Base interactions energy: -35.477 where: short stacking energy: -35.877 Base-Backbone interact. energy: -0.083 local terms energy: -49.420426 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -5.047 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -73.574908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.574908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.574908 (E_RNA) where: Base-Base interactions energy: -27.669 where: short stacking energy: -18.403 Base-Backbone interact. energy: -0.292 local terms energy: -45.614151 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -7.127 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -72.653146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.653146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.653146 (E_RNA) where: Base-Base interactions energy: -29.886 where: short stacking energy: -20.879 Base-Backbone interact. energy: -0.220 local terms energy: -42.547790 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -196.069277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.069277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.069277 (E_RNA) where: Base-Base interactions energy: -135.145 where: short stacking energy: -45.540 Base-Backbone interact. energy: -0.429 local terms energy: -60.495337 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -175.673043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.673043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.673043 (E_RNA) where: Base-Base interactions energy: -114.148 where: short stacking energy: -44.894 Base-Backbone interact. energy: -0.051 local terms energy: -61.473468 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -147.318617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.318617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.318617 (E_RNA) where: Base-Base interactions energy: -88.987 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.153 local terms energy: -58.178694 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -148.204696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.204696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.204696 (E_RNA) where: Base-Base interactions energy: -90.203 where: short stacking energy: -45.327 Base-Backbone interact. energy: 0.142 local terms energy: -58.143667 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -96.282640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.282640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.282640 (E_RNA) where: Base-Base interactions energy: -43.034 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.092 local terms energy: -53.156895 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -7.948 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -9.737 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -155.307868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.307868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.307868 (E_RNA) where: Base-Base interactions energy: -95.760 where: short stacking energy: -53.238 Base-Backbone interact. energy: -0.014 local terms energy: -59.533351 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -81.656861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.656861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.656861 (E_RNA) where: Base-Base interactions energy: -34.464 where: short stacking energy: -28.222 Base-Backbone interact. energy: -0.074 local terms energy: -47.118704 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -8.270 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -81.467215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.467215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.467215 (E_RNA) where: Base-Base interactions energy: -37.211 where: short stacking energy: -22.718 Base-Backbone interact. energy: 1.859 local terms energy: -46.114955 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -63.150998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.150998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.150998 (E_RNA) where: Base-Base interactions energy: -29.495 where: short stacking energy: -21.027 Base-Backbone interact. energy: -0.151 local terms energy: -33.504792 where: bonds (distance) C4'-P energy: -7.117 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -8.004 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: 2.365 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -71.666353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.666353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.666353 (E_RNA) where: Base-Base interactions energy: -36.534 where: short stacking energy: -23.920 Base-Backbone interact. energy: -1.545 local terms energy: -33.586963 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -10.298 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: 4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -198.022145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.022145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.022145 (E_RNA) where: Base-Base interactions energy: -141.402 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.414 local terms energy: -56.205675 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -11.540 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -168.784375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.784375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.784375 (E_RNA) where: Base-Base interactions energy: -109.594 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.043 local terms energy: -59.147031 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -178.256851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.256851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.256851 (E_RNA) where: Base-Base interactions energy: -113.231 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.010 local terms energy: -65.015908 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -151.993737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.993737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.993737 (E_RNA) where: Base-Base interactions energy: -90.230 where: short stacking energy: -48.547 Base-Backbone interact. energy: -0.297 local terms energy: -61.466964 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.381 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -96.975143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.975143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.975143 (E_RNA) where: Base-Base interactions energy: -43.712 where: short stacking energy: -43.712 Base-Backbone interact. energy: -0.005 local terms energy: -53.258182 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -11.274 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -88.753836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.753836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.753836 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -41.240 Base-Backbone interact. energy: -0.047 local terms energy: -44.344974 where: bonds (distance) C4'-P energy: -3.911 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -154.280236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.280236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.280236 (E_RNA) where: Base-Base interactions energy: -98.083 where: short stacking energy: -48.515 Base-Backbone interact. energy: -0.300 local terms energy: -55.896618 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -7.299 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -5.504 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -72.544150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.544150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.544150 (E_RNA) where: Base-Base interactions energy: -24.627 where: short stacking energy: -20.806 Base-Backbone interact. energy: -0.638 local terms energy: -47.279185 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -4.589 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -70.032760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.032760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.032760 (E_RNA) where: Base-Base interactions energy: -34.321 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.043 local terms energy: -35.669310 where: bonds (distance) C4'-P energy: -6.614 bonds (distance) P-C4' energy: -8.191 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -2.996 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -78.134245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.134245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.134245 (E_RNA) where: Base-Base interactions energy: -30.442 where: short stacking energy: -24.198 Base-Backbone interact. energy: 1.187 local terms energy: -48.878654 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -6.193 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -180.720346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.720346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.720346 (E_RNA) where: Base-Base interactions energy: -106.123 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.146 local terms energy: -74.452036 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -188.257020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.257020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.257020 (E_RNA) where: Base-Base interactions energy: -127.504 where: short stacking energy: -41.486 Base-Backbone interact. energy: -0.213 local terms energy: -60.540898 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -9.308 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: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -158.984104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.984104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.984104 (E_RNA) where: Base-Base interactions energy: -96.997 where: short stacking energy: -51.549 Base-Backbone interact. energy: -0.009 local terms energy: -61.978345 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -6.633 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -174.045282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.045282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.045282 (E_RNA) where: Base-Base interactions energy: -106.061 where: short stacking energy: -56.701 Base-Backbone interact. energy: -0.013 local terms energy: -67.970976 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -18.964 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -108.394038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.394038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.394038 (E_RNA) where: Base-Base interactions energy: -54.647 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.107 local terms energy: -53.640409 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -81.856086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.856086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.856086 (E_RNA) where: Base-Base interactions energy: -34.910 where: short stacking energy: -33.946 Base-Backbone interact. energy: -0.189 local terms energy: -46.756698 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -78.867852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.867852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.867852 (E_RNA) where: Base-Base interactions energy: -25.846 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.737 local terms energy: -52.284382 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -2.247 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -79.217861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.217861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.217861 (E_RNA) where: Base-Base interactions energy: -37.575 where: short stacking energy: -31.419 Base-Backbone interact. energy: -0.173 local terms energy: -41.469845 where: bonds (distance) C4'-P energy: -6.580 bonds (distance) P-C4' energy: -10.248 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -1.497 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -75.032417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.032417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.032417 (E_RNA) where: Base-Base interactions energy: -32.863 where: short stacking energy: -30.427 Base-Backbone interact. energy: -0.142 local terms energy: -42.027779 where: bonds (distance) C4'-P energy: -7.516 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -73.942520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.942520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.942520 (E_RNA) where: Base-Base interactions energy: -35.318 where: short stacking energy: -26.978 Base-Backbone interact. energy: -0.042 local terms energy: -38.582069 where: bonds (distance) C4'-P energy: -7.549 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -173.226645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.226645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.226645 (E_RNA) where: Base-Base interactions energy: -112.168 where: short stacking energy: -53.822 Base-Backbone interact. energy: -0.145 local terms energy: -60.912884 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -192.222773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.222773 (E_RNA) where: Base-Base interactions energy: -134.148 where: short stacking energy: -45.432 Base-Backbone interact. energy: -0.376 local terms energy: -57.699474 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -6.510 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: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -160.575232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.575232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.575232 (E_RNA) where: Base-Base interactions energy: -101.575 where: short stacking energy: -50.466 Base-Backbone interact. energy: -0.005 local terms energy: -58.995021 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -158.044349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.044349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.044349 (E_RNA) where: Base-Base interactions energy: -109.808 where: short stacking energy: -48.105 Base-Backbone interact. energy: -0.066 local terms energy: -48.170931 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -3.996 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -93.507691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.507691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.507691 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.016 local terms energy: -51.236901 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -100.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.236354 (E_RNA) where: Base-Base interactions energy: -46.183 where: short stacking energy: -34.777 Base-Backbone interact. energy: 0.677 local terms energy: -54.730406 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -10.506 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -74.996881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.996881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.996881 (E_RNA) where: Base-Base interactions energy: -34.607 where: short stacking energy: -33.628 Base-Backbone interact. energy: -0.087 local terms energy: -40.302237 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -0.077 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -73.370439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.370439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.370439 (E_RNA) where: Base-Base interactions energy: -30.439 where: short stacking energy: -19.435 Base-Backbone interact. energy: -0.799 local terms energy: -42.132007 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -74.747781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.747781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.747781 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -32.181 Base-Backbone interact. energy: -0.025 local terms energy: -42.541803 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -67.304912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.304912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.304912 (E_RNA) where: Base-Base interactions energy: -23.193 where: short stacking energy: -23.193 Base-Backbone interact. energy: 0.841 local terms energy: -44.952912 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -192.057503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.057503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.057503 (E_RNA) where: Base-Base interactions energy: -132.529 where: short stacking energy: -42.957 Base-Backbone interact. energy: -0.355 local terms energy: -59.173499 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -175.413673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.413673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.413673 (E_RNA) where: Base-Base interactions energy: -107.650 where: short stacking energy: -54.063 Base-Backbone interact. energy: -1.582 local terms energy: -66.181611 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -15.602 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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -155.435376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.435376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.435376 (E_RNA) where: Base-Base interactions energy: -93.306 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.016 local terms energy: -62.113423 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -14.245 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -147.918320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.918320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.918320 (E_RNA) where: Base-Base interactions energy: -86.738 where: short stacking energy: -42.407 Base-Backbone interact. energy: -0.098 local terms energy: -61.082333 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -113.703349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.703349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.703349 (E_RNA) where: Base-Base interactions energy: -60.738 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.092 local terms energy: -52.874059 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -7.601 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -95.804167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.804167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.804167 (E_RNA) where: Base-Base interactions energy: -48.522 where: short stacking energy: -38.652 Base-Backbone interact. energy: -0.095 local terms energy: -47.187171 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -143.676514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.676514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.676514 (E_RNA) where: Base-Base interactions energy: -94.234 where: short stacking energy: -48.768 Base-Backbone interact. energy: -0.005 local terms energy: -49.437339 where: bonds (distance) C4'-P energy: -3.312 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -14.413 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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -82.296395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.296395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.296395 (E_RNA) where: Base-Base interactions energy: -38.933 where: short stacking energy: -21.747 Base-Backbone interact. energy: -1.176 local terms energy: -42.187744 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -78.489176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.489176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.489176 (E_RNA) where: Base-Base interactions energy: -36.763 where: short stacking energy: -27.758 Base-Backbone interact. energy: 0.079 local terms energy: -41.805212 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -64.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.315095 (E_RNA) where: Base-Base interactions energy: -23.880 where: short stacking energy: -23.880 Base-Backbone interact. energy: -0.158 local terms energy: -40.277645 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -191.504255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.504255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.504255 (E_RNA) where: Base-Base interactions energy: -130.830 where: short stacking energy: -52.664 Base-Backbone interact. energy: -0.317 local terms energy: -60.357511 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -174.479334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.479334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.479334 (E_RNA) where: Base-Base interactions energy: -108.437 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.065 local terms energy: -65.976869 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -155.097559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.097559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.097559 (E_RNA) where: Base-Base interactions energy: -96.865 where: short stacking energy: -45.446 Base-Backbone interact. energy: -0.020 local terms energy: -58.213104 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -119.963901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.963901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.963901 (E_RNA) where: Base-Base interactions energy: -75.928 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.226 local terms energy: -43.809445 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -7.853 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -146.396405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.396405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.396405 (E_RNA) where: Base-Base interactions energy: -92.171 where: short stacking energy: -34.675 Base-Backbone interact. energy: -0.341 local terms energy: -53.885205 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -9.702 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -139.684625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.684625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.684625 (E_RNA) where: Base-Base interactions energy: -85.700 where: short stacking energy: -41.079 Base-Backbone interact. energy: -0.046 local terms energy: -53.939044 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -10.213 flat angles P-C4'-P energy: -9.527 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -93.715366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.715366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.715366 (E_RNA) where: Base-Base interactions energy: -33.106 where: short stacking energy: -32.472 Base-Backbone interact. energy: -0.009 local terms energy: -60.600502 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -78.785125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.785125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.785125 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -28.796 Base-Backbone interact. energy: 0.159 local terms energy: -43.706737 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -80.087427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.087427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.087427 (E_RNA) where: Base-Base interactions energy: -28.223 where: short stacking energy: -26.784 Base-Backbone interact. energy: -0.147 local terms energy: -51.716972 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -70.075924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.075924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.075924 (E_RNA) where: Base-Base interactions energy: -29.981 where: short stacking energy: -15.230 Base-Backbone interact. energy: -0.150 local terms energy: -39.944374 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -174.228442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.228442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.228442 (E_RNA) where: Base-Base interactions energy: -112.901 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.823 local terms energy: -60.503789 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -168.447766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.447766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.447766 (E_RNA) where: Base-Base interactions energy: -105.476 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.022 local terms energy: -62.949253 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -12.003 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -156.568415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.568415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.568415 (E_RNA) where: Base-Base interactions energy: -94.335 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.349 local terms energy: -61.884949 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -14.942 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: 136 Temperature: 1.050000 Total energy: -129.955241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.955241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.955241 (E_RNA) where: Base-Base interactions energy: -72.822 where: short stacking energy: -46.018 Base-Backbone interact. energy: -0.123 local terms energy: -57.010185 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -163.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.827073 (E_RNA) where: Base-Base interactions energy: -96.533 where: short stacking energy: -52.325 Base-Backbone interact. energy: -0.233 local terms energy: -67.061417 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -140.583712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.583712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.583712 (E_RNA) where: Base-Base interactions energy: -90.209 where: short stacking energy: -44.201 Base-Backbone interact. energy: -0.139 local terms energy: -50.234979 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -10.044 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -94.414134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.414134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.414134 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.074 local terms energy: -53.931969 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -83.490762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.490762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.490762 (E_RNA) where: Base-Base interactions energy: -38.713 where: short stacking energy: -34.423 Base-Backbone interact. energy: 1.151 local terms energy: -45.928407 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -67.957557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.957557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.957557 (E_RNA) where: Base-Base interactions energy: -22.214 where: short stacking energy: -16.163 Base-Backbone interact. energy: -0.195 local terms energy: -45.548826 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -69.869945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.869945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.869945 (E_RNA) where: Base-Base interactions energy: -27.352 where: short stacking energy: -20.142 Base-Backbone interact. energy: -0.106 local terms energy: -42.412448 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -9.633 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -177.664845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.664845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.664845 (E_RNA) where: Base-Base interactions energy: -115.749 where: short stacking energy: -53.263 Base-Backbone interact. energy: -0.683 local terms energy: -61.233434 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -159.401216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.401216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.401216 (E_RNA) where: Base-Base interactions energy: -98.003 where: short stacking energy: -56.929 Base-Backbone interact. energy: -0.042 local terms energy: -61.356456 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -166.072377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.072377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.072377 (E_RNA) where: Base-Base interactions energy: -102.427 where: short stacking energy: -59.076 Base-Backbone interact. energy: -0.000 local terms energy: -63.644439 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -154.732477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.732477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.732477 (E_RNA) where: Base-Base interactions energy: -94.199 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.026 local terms energy: -60.507192 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -129.070587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.070587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070587 (E_RNA) where: Base-Base interactions energy: -73.863 where: short stacking energy: -44.218 Base-Backbone interact. energy: -0.033 local terms energy: -55.174292 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -0.009 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -82.468449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.468449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.468449 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -24.343 Base-Backbone interact. energy: -0.018 local terms energy: -45.788952 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -146.758128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.758128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.758128 (E_RNA) where: Base-Base interactions energy: -96.520 where: short stacking energy: -45.564 Base-Backbone interact. energy: 0.070 local terms energy: -50.307675 where: bonds (distance) C4'-P energy: -5.305 bonds (distance) P-C4' energy: -8.511 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -77.448153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.448153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.448153 (E_RNA) where: Base-Base interactions energy: -32.987 where: short stacking energy: -32.987 Base-Backbone interact. energy: -0.060 local terms energy: -44.401333 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -8.552 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -70.428318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.428318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.428318 (E_RNA) where: Base-Base interactions energy: -32.118 where: short stacking energy: -14.729 Base-Backbone interact. energy: 0.666 local terms energy: -38.976139 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -71.529168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.529168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.529168 (E_RNA) where: Base-Base interactions energy: -26.640 where: short stacking energy: -22.575 Base-Backbone interact. energy: -0.167 local terms energy: -44.721785 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -7.890 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -3.056 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -164.534510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.534510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.534510 (E_RNA) where: Base-Base interactions energy: -99.563 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.017 local terms energy: -64.954034 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -157.700767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.700767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.700767 (E_RNA) where: Base-Base interactions energy: -97.233 where: short stacking energy: -49.414 Base-Backbone interact. energy: 0.638 local terms energy: -61.106045 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -165.393424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.393424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.393424 (E_RNA) where: Base-Base interactions energy: -104.923 where: short stacking energy: -46.489 Base-Backbone interact. energy: -0.083 local terms energy: -60.387359 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -7.717 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -179.209797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.209797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.209797 (E_RNA) where: Base-Base interactions energy: -120.549 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.000 local terms energy: -58.660619 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -112.200328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.200328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.200328 (E_RNA) where: Base-Base interactions energy: -59.724 where: short stacking energy: -38.607 Base-Backbone interact. energy: -0.046 local terms energy: -52.430920 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -125.999066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.999066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.999066 (E_RNA) where: Base-Base interactions energy: -71.216 where: short stacking energy: -38.042 Base-Backbone interact. energy: -0.161 local terms energy: -54.622191 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -10.005 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: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -146.314031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.314031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.314031 (E_RNA) where: Base-Base interactions energy: -90.606 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.142 local terms energy: -55.566708 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -11.219 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -74.247964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.247964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.247964 (E_RNA) where: Base-Base interactions energy: -32.805 where: short stacking energy: -31.741 Base-Backbone interact. energy: -0.070 local terms energy: -41.372574 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -3.517 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -70.366490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.366490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.366490 (E_RNA) where: Base-Base interactions energy: -21.857 where: short stacking energy: -18.349 Base-Backbone interact. energy: 0.587 local terms energy: -49.097046 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -69.965491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.965491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.965491 (E_RNA) where: Base-Base interactions energy: -30.766 where: short stacking energy: -13.625 Base-Backbone interact. energy: -0.038 local terms energy: -39.160871 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: 0.647 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -173.689814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.689814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.689814 (E_RNA) where: Base-Base interactions energy: -116.987 where: short stacking energy: -58.232 Base-Backbone interact. energy: 0.201 local terms energy: -56.903469 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -159.646730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.646730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.646730 (E_RNA) where: Base-Base interactions energy: -100.265 where: short stacking energy: -54.611 Base-Backbone interact. energy: -0.025 local terms energy: -59.356615 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -169.133414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.133414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.133414 (E_RNA) where: Base-Base interactions energy: -105.766 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.966 local terms energy: -62.401459 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -163.951145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.951145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.951145 (E_RNA) where: Base-Base interactions energy: -106.201 where: short stacking energy: -46.700 Base-Backbone interact. energy: 0.344 local terms energy: -58.093400 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -8.277 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: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -108.927697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.927697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.927697 (E_RNA) where: Base-Base interactions energy: -54.851 where: short stacking energy: -27.342 Base-Backbone interact. energy: -0.267 local terms energy: -53.809980 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -8.220 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -146.218100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.218100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.218100 (E_RNA) where: Base-Base interactions energy: -94.320 where: short stacking energy: -31.260 Base-Backbone interact. energy: -0.317 local terms energy: -51.580308 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -113.940377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.940377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.940377 (E_RNA) where: Base-Base interactions energy: -59.702 where: short stacking energy: -34.487 Base-Backbone interact. energy: -0.321 local terms energy: -53.917710 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -74.726659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.726659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.726659 (E_RNA) where: Base-Base interactions energy: -40.801 where: short stacking energy: -28.338 Base-Backbone interact. energy: -0.262 local terms energy: -33.663490 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -6.333 flat angles P-C4'-P energy: -3.088 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -71.324442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.324442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.324442 (E_RNA) where: Base-Base interactions energy: -27.713 where: short stacking energy: -26.415 Base-Backbone interact. energy: 1.192 local terms energy: -44.802834 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -2.794 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: 139 Temperature: 1.350000 Total energy: -69.728190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.728190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.728190 (E_RNA) where: Base-Base interactions energy: -31.304 where: short stacking energy: -25.825 Base-Backbone interact. energy: -0.076 local terms energy: -38.347942 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -8.979 flat angles C4'-P-C4' energy: -8.678 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -168.580137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.580137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.580137 (E_RNA) where: Base-Base interactions energy: -104.328 where: short stacking energy: -61.484 Base-Backbone interact. energy: -0.021 local terms energy: -64.231181 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -8.624 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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -155.567897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.567897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.567897 (E_RNA) where: Base-Base interactions energy: -93.866 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.028 local terms energy: -61.673927 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -167.598726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.598726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.598726 (E_RNA) where: Base-Base interactions energy: -113.739 where: short stacking energy: -50.229 Base-Backbone interact. energy: -0.055 local terms energy: -53.804111 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -11.413 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -150.341092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.341092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.341092 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.001 local terms energy: -57.890818 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -17.223 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -133.249699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.249699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.249699 (E_RNA) where: Base-Base interactions energy: -86.697 where: short stacking energy: -38.837 Base-Backbone interact. energy: -0.400 local terms energy: -46.152798 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -94.658790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.658790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.658790 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -18.842 Base-Backbone interact. energy: -0.153 local terms energy: -44.836833 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: 2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -77.850023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.850023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.850023 (E_RNA) where: Base-Base interactions energy: -31.899 where: short stacking energy: -22.051 Base-Backbone interact. energy: -0.382 local terms energy: -45.568971 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -76.184483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.184483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.184483 (E_RNA) where: Base-Base interactions energy: -30.670 where: short stacking energy: -18.130 Base-Backbone interact. energy: -0.049 local terms energy: -45.465854 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -10.258 flat angles C4'-P-C4' energy: -6.850 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -4.613 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -78.777286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.777286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.777286 (E_RNA) where: Base-Base interactions energy: -27.634 where: short stacking energy: -27.634 Base-Backbone interact. energy: -0.009 local terms energy: -51.134626 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -79.437632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.437632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.437632 (E_RNA) where: Base-Base interactions energy: -39.642 where: short stacking energy: -20.366 Base-Backbone interact. energy: -0.208 local terms energy: -39.587026 where: bonds (distance) C4'-P energy: -6.236 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -156.560231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.560231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.560231 (E_RNA) where: Base-Base interactions energy: -93.420 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.025 local terms energy: -63.115295 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -176.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.003946 (E_RNA) where: Base-Base interactions energy: -115.725 where: short stacking energy: -57.035 Base-Backbone interact. energy: -0.654 local terms energy: -59.624269 where: bonds (distance) C4'-P energy: -8.734 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -162.071581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.071581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.071581 (E_RNA) where: Base-Base interactions energy: -102.149 where: short stacking energy: -49.427 Base-Backbone interact. energy: -0.012 local terms energy: -59.911279 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -158.239367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.239367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.239367 (E_RNA) where: Base-Base interactions energy: -99.580 where: short stacking energy: -52.586 Base-Backbone interact. energy: 0.014 local terms energy: -58.673550 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -157.965514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.965514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.965514 (E_RNA) where: Base-Base interactions energy: -96.083 where: short stacking energy: -45.608 Base-Backbone interact. energy: 0.360 local terms energy: -62.242464 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -94.384910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.384910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.384910 (E_RNA) where: Base-Base interactions energy: -49.449 where: short stacking energy: -22.017 Base-Backbone interact. energy: -0.032 local terms energy: -44.903669 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -78.636489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.636489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.636489 (E_RNA) where: Base-Base interactions energy: -29.146 where: short stacking energy: -28.693 Base-Backbone interact. energy: -0.167 local terms energy: -49.322964 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -86.207034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.207034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.207034 (E_RNA) where: Base-Base interactions energy: -41.809 where: short stacking energy: -25.214 Base-Backbone interact. energy: 0.575 local terms energy: -44.973129 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -77.427275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.427275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.427275 (E_RNA) where: Base-Base interactions energy: -33.382 where: short stacking energy: -30.557 Base-Backbone interact. energy: -0.291 local terms energy: -43.753634 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -8.291 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: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -75.753539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.753539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.753539 (E_RNA) where: Base-Base interactions energy: -31.218 where: short stacking energy: -31.218 Base-Backbone interact. energy: -0.705 local terms energy: -43.830282 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -175.566150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.566150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.566150 (E_RNA) where: Base-Base interactions energy: -111.615 where: short stacking energy: -53.130 Base-Backbone interact. energy: -1.393 local terms energy: -62.557795 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -8.806 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -153.941046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.941046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.941046 (E_RNA) where: Base-Base interactions energy: -91.112 where: short stacking energy: -47.114 Base-Backbone interact. energy: -0.356 local terms energy: -62.473478 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -7.074 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: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -172.913351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.913351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.913351 (E_RNA) where: Base-Base interactions energy: -115.730 where: short stacking energy: -64.708 Base-Backbone interact. energy: 0.956 local terms energy: -58.139700 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -17.822 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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -152.084594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.084594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.084594 (E_RNA) where: Base-Base interactions energy: -92.423 where: short stacking energy: -50.190 Base-Backbone interact. energy: -0.001 local terms energy: -59.659665 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -13.305 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -157.662259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.662259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.662259 (E_RNA) where: Base-Base interactions energy: -94.785 where: short stacking energy: -54.095 Base-Backbone interact. energy: -0.024 local terms energy: -62.853520 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -15.706 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -103.892016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.892016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.892016 (E_RNA) where: Base-Base interactions energy: -60.543 where: short stacking energy: -31.703 Base-Backbone interact. energy: -0.013 local terms energy: -43.335677 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -2.326 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -97.220488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.220488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.220488 (E_RNA) where: Base-Base interactions energy: -55.403 where: short stacking energy: -35.015 Base-Backbone interact. energy: -0.182 local terms energy: -41.635887 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -1.704 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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -80.077704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.077704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.077704 (E_RNA) where: Base-Base interactions energy: -29.292 where: short stacking energy: -27.390 Base-Backbone interact. energy: -0.013 local terms energy: -50.772196 where: bonds (distance) C4'-P energy: -5.930 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -9.835 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -69.723490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.723490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.723490 (E_RNA) where: Base-Base interactions energy: -26.460 where: short stacking energy: -22.484 Base-Backbone interact. energy: -0.129 local terms energy: -43.134823 where: bonds (distance) C4'-P energy: -8.489 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -79.580316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.580316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.580316 (E_RNA) where: Base-Base interactions energy: -38.689 where: short stacking energy: -31.041 Base-Backbone interact. energy: -0.059 local terms energy: -40.832295 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -174.578427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.578427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.578427 (E_RNA) where: Base-Base interactions energy: -105.957 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.000 local terms energy: -68.621348 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -160.370856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.370856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.370856 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.018 local terms energy: -64.400526 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -172.728084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.728084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.728084 (E_RNA) where: Base-Base interactions energy: -112.654 where: short stacking energy: -55.531 Base-Backbone interact. energy: -0.048 local terms energy: -60.026234 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -157.631733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.631733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.631733 (E_RNA) where: Base-Base interactions energy: -96.650 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.074 local terms energy: -60.907040 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -14.366 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -151.109349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.109349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.109349 (E_RNA) where: Base-Base interactions energy: -93.669 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.136 local terms energy: -57.304284 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -84.507566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.507566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.507566 (E_RNA) where: Base-Base interactions energy: -33.748 where: short stacking energy: -31.915 Base-Backbone interact. energy: -0.053 local terms energy: -50.706713 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -7.241 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -76.538365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.538365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.538365 (E_RNA) where: Base-Base interactions energy: -30.513 where: short stacking energy: -21.792 Base-Backbone interact. energy: -0.227 local terms energy: -45.797809 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -80.072004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.072004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.072004 (E_RNA) where: Base-Base interactions energy: -34.495 where: short stacking energy: -34.495 Base-Backbone interact. energy: 0.169 local terms energy: -45.745602 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -4.901 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: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -88.207076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.207076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.207076 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -28.307 Base-Backbone interact. energy: 0.142 local terms energy: -48.963102 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -8.154 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: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -71.823105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.823105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.823105 (E_RNA) where: Base-Base interactions energy: -22.513 where: short stacking energy: -17.224 Base-Backbone interact. energy: -0.076 local terms energy: -49.233810 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -163.362390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.362390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.362390 (E_RNA) where: Base-Base interactions energy: -97.181 where: short stacking energy: -55.766 Base-Backbone interact. energy: -0.071 local terms energy: -66.110319 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -157.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.859179 (E_RNA) where: Base-Base interactions energy: -108.434 where: short stacking energy: -45.319 Base-Backbone interact. energy: -0.023 local terms energy: -49.402160 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -177.261063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.261063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.261063 (E_RNA) where: Base-Base interactions energy: -113.171 where: short stacking energy: -56.129 Base-Backbone interact. energy: -0.003 local terms energy: -64.087487 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -9.488 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -153.452828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.452828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.452828 (E_RNA) where: Base-Base interactions energy: -95.950 where: short stacking energy: -53.746 Base-Backbone interact. energy: -0.117 local terms energy: -57.385190 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -139.714579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.714579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.714579 (E_RNA) where: Base-Base interactions energy: -87.541 where: short stacking energy: -44.245 Base-Backbone interact. energy: 0.148 local terms energy: -52.322378 where: bonds (distance) C4'-P energy: -7.061 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -82.873200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.873200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.873200 (E_RNA) where: Base-Base interactions energy: -33.628 where: short stacking energy: -33.628 Base-Backbone interact. energy: -0.095 local terms energy: -49.150006 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -0.722 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: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -75.176524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.176524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.176524 (E_RNA) where: Base-Base interactions energy: -31.143 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.195 local terms energy: -43.838056 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -94.712406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.712406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.712406 (E_RNA) where: Base-Base interactions energy: -45.004 where: short stacking energy: -35.469 Base-Backbone interact. energy: 1.548 local terms energy: -51.256948 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -9.586 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -76.121295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.121295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.121295 (E_RNA) where: Base-Base interactions energy: -34.590 where: short stacking energy: -21.303 Base-Backbone interact. energy: -0.122 local terms energy: -41.409157 where: bonds (distance) C4'-P energy: -7.745 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -2.456 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -70.653220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.653220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.653220 (E_RNA) where: Base-Base interactions energy: -35.350 where: short stacking energy: -14.431 Base-Backbone interact. energy: 2.987 local terms energy: -38.290058 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: 1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -175.790920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.790920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.790920 (E_RNA) where: Base-Base interactions energy: -110.202 where: short stacking energy: -58.645 Base-Backbone interact. energy: -0.053 local terms energy: -65.536615 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -16.973 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -172.534055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.534055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.534055 (E_RNA) where: Base-Base interactions energy: -105.597 where: short stacking energy: -59.684 Base-Backbone interact. energy: -0.001 local terms energy: -66.936562 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -171.446674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.446674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.446674 (E_RNA) where: Base-Base interactions energy: -107.008 where: short stacking energy: -53.884 Base-Backbone interact. energy: -0.059 local terms energy: -64.379113 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -154.586471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.586471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.586471 (E_RNA) where: Base-Base interactions energy: -97.745 where: short stacking energy: -51.816 Base-Backbone interact. energy: -0.044 local terms energy: -56.796735 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -159.919420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.919420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.919420 (E_RNA) where: Base-Base interactions energy: -102.069 where: short stacking energy: -48.418 Base-Backbone interact. energy: 0.760 local terms energy: -58.610153 where: bonds (distance) C4'-P energy: -5.478 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -13.692 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -86.830599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.830599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.830599 (E_RNA) where: Base-Base interactions energy: -34.540 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.007 local terms energy: -52.283079 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -9.215 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -79.421980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.421980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.421980 (E_RNA) where: Base-Base interactions energy: -26.914 where: short stacking energy: -22.861 Base-Backbone interact. energy: -0.021 local terms energy: -52.486366 where: bonds (distance) C4'-P energy: -7.951 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -7.215 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -72.971036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.971036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.971036 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -33.591 Base-Backbone interact. energy: -0.033 local terms energy: -39.346305 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -3.537 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -72.124364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.124364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.124364 (E_RNA) where: Base-Base interactions energy: -35.291 where: short stacking energy: -23.441 Base-Backbone interact. energy: -0.263 local terms energy: -36.570349 where: bonds (distance) C4'-P energy: -9.653 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -4.691 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: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -77.397309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.397309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.397309 (E_RNA) where: Base-Base interactions energy: -31.192 where: short stacking energy: -31.192 Base-Backbone interact. energy: -0.095 local terms energy: -46.110539 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -176.926681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.926681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.926681 (E_RNA) where: Base-Base interactions energy: -117.133 where: short stacking energy: -58.047 Base-Backbone interact. energy: 1.522 local terms energy: -61.315312 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -12.993 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -162.293543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.293543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.293543 (E_RNA) where: Base-Base interactions energy: -101.364 where: short stacking energy: -60.310 Base-Backbone interact. energy: -0.286 local terms energy: -60.643754 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -12.961 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -172.046808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.046808 (E_RNA) where: Base-Base interactions energy: -108.349 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.000 local terms energy: -63.697244 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -163.077913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.077913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.077913 (E_RNA) where: Base-Base interactions energy: -100.207 where: short stacking energy: -57.797 Base-Backbone interact. energy: -0.029 local terms energy: -62.842759 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -162.152725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.152725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.152725 (E_RNA) where: Base-Base interactions energy: -97.548 where: short stacking energy: -55.360 Base-Backbone interact. energy: -0.103 local terms energy: -64.501619 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -89.684000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.684000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.684000 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -37.612 Base-Backbone interact. energy: -0.018 local terms energy: -49.311923 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -3.648 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -86.993118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.993118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.993118 (E_RNA) where: Base-Base interactions energy: -41.610 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.079 local terms energy: -45.303747 where: bonds (distance) C4'-P energy: -8.001 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -84.361448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.361448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.361448 (E_RNA) where: Base-Base interactions energy: -40.541 where: short stacking energy: -24.497 Base-Backbone interact. energy: -0.122 local terms energy: -43.698513 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -7.087 flat angles P-C4'-P energy: -1.770 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -72.122274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.122274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.122274 (E_RNA) where: Base-Base interactions energy: -24.068 where: short stacking energy: -23.925 Base-Backbone interact. energy: -0.172 local terms energy: -47.882050 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -2.719 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: 146 Temperature: 1.350000 Total energy: -74.871324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.871324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.871324 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.183 local terms energy: -38.136414 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -0.645 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -179.614992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.614992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.614992 (E_RNA) where: Base-Base interactions energy: -112.333 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.005 local terms energy: -67.277389 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -175.010409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.010409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.010409 (E_RNA) where: Base-Base interactions energy: -113.198 where: short stacking energy: -54.332 Base-Backbone interact. energy: 0.225 local terms energy: -62.037626 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -9.003 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: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -165.724983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.724983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.724983 (E_RNA) where: Base-Base interactions energy: -105.866 where: short stacking energy: -56.272 Base-Backbone interact. energy: -0.155 local terms energy: -59.704272 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -154.090124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.090124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.090124 (E_RNA) where: Base-Base interactions energy: -99.610 where: short stacking energy: -47.513 Base-Backbone interact. energy: -0.137 local terms energy: -54.343114 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -150.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.451782 (E_RNA) where: Base-Base interactions energy: -91.912 where: short stacking energy: -53.241 Base-Backbone interact. energy: -0.152 local terms energy: -58.387963 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -89.692361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.692361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.692361 (E_RNA) where: Base-Base interactions energy: -44.035 where: short stacking energy: -40.548 Base-Backbone interact. energy: -0.200 local terms energy: -45.456856 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -8.607 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -2.678 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -81.948806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.948806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.948806 (E_RNA) where: Base-Base interactions energy: -33.955 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.001 local terms energy: -47.992124 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -4.375 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -72.968765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.968765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.968765 (E_RNA) where: Base-Base interactions energy: -28.524 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.142 local terms energy: -44.301935 where: bonds (distance) C4'-P energy: -7.181 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -62.075753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.075753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.075753 (E_RNA) where: Base-Base interactions energy: -23.254 where: short stacking energy: -19.886 Base-Backbone interact. energy: -0.019 local terms energy: -38.802376 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -6.046 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -61.962961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.962961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.962961 (E_RNA) where: Base-Base interactions energy: -24.712 where: short stacking energy: -13.255 Base-Backbone interact. energy: 0.666 local terms energy: -37.917210 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -10.319 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: 1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -185.394249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.394249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.394249 (E_RNA) where: Base-Base interactions energy: -121.104 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.002 local terms energy: -64.288375 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -169.973101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.973101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.973101 (E_RNA) where: Base-Base interactions energy: -107.157 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.002 local terms energy: -62.814495 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.501 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: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -151.479568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.479568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.479568 (E_RNA) where: Base-Base interactions energy: -96.631 where: short stacking energy: -49.804 Base-Backbone interact. energy: -0.026 local terms energy: -54.822358 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -152.854709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.854709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.854709 (E_RNA) where: Base-Base interactions energy: -99.849 where: short stacking energy: -54.173 Base-Backbone interact. energy: -0.609 local terms energy: -52.396543 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -9.205 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -15.719 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -154.891021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.891021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.891021 (E_RNA) where: Base-Base interactions energy: -96.335 where: short stacking energy: -53.913 Base-Backbone interact. energy: -0.010 local terms energy: -58.545819 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -88.399330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.399330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.399330 (E_RNA) where: Base-Base interactions energy: -33.650 where: short stacking energy: -32.915 Base-Backbone interact. energy: -0.059 local terms energy: -54.689976 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -78.102770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.102770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.102770 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.234 local terms energy: -37.014827 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -6.642 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -69.475515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.475515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.475515 (E_RNA) where: Base-Base interactions energy: -19.575 where: short stacking energy: -18.762 Base-Backbone interact. energy: -0.118 local terms energy: -49.781803 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -4.098 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -97.659759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.659759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.659759 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -20.759 Base-Backbone interact. energy: -0.280 local terms energy: -49.225067 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -77.742639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.742639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.742639 (E_RNA) where: Base-Base interactions energy: -37.239 where: short stacking energy: -29.804 Base-Backbone interact. energy: -0.086 local terms energy: -40.417463 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -0.300 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -183.473483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.473483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.473483 (E_RNA) where: Base-Base interactions energy: -121.126 where: short stacking energy: -65.384 Base-Backbone interact. energy: 0.938 local terms energy: -63.285264 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -161.608981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.608981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.608981 (E_RNA) where: Base-Base interactions energy: -101.893 where: short stacking energy: -51.255 Base-Backbone interact. energy: -0.003 local terms energy: -59.713131 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -166.587464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.587464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.587464 (E_RNA) where: Base-Base interactions energy: -102.903 where: short stacking energy: -56.892 Base-Backbone interact. energy: -0.388 local terms energy: -63.296656 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -151.767765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.767765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.767765 (E_RNA) where: Base-Base interactions energy: -92.222 where: short stacking energy: -50.771 Base-Backbone interact. energy: -0.111 local terms energy: -59.435117 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -154.821391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.821391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.821391 (E_RNA) where: Base-Base interactions energy: -93.046 where: short stacking energy: -46.638 Base-Backbone interact. energy: -1.941 local terms energy: -59.834472 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -96.082752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.082752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.082752 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -29.201 Base-Backbone interact. energy: -0.009 local terms energy: -46.362833 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -78.394896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.394896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.394896 (E_RNA) where: Base-Base interactions energy: -29.851 where: short stacking energy: -27.353 Base-Backbone interact. energy: -0.044 local terms energy: -48.499297 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -6.515 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -7.349 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -85.897925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.897925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.897925 (E_RNA) where: Base-Base interactions energy: -48.420 where: short stacking energy: -31.529 Base-Backbone interact. energy: -0.309 local terms energy: -37.168857 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -8.726 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -2.078 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -73.551044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.551044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.551044 (E_RNA) where: Base-Base interactions energy: -25.259 where: short stacking energy: -18.642 Base-Backbone interact. energy: -0.344 local terms energy: -47.948112 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -4.098 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: 149 Temperature: 1.350000 Total energy: -71.351128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.351128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.351128 (E_RNA) where: Base-Base interactions energy: -30.879 where: short stacking energy: -19.999 Base-Backbone interact. energy: 0.228 local terms energy: -40.700340 where: bonds (distance) C4'-P energy: -8.988 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -179.545496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.545496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.545496 (E_RNA) where: Base-Base interactions energy: -112.058 where: short stacking energy: -50.725 Base-Backbone interact. energy: -0.563 local terms energy: -66.924402 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -7.554 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -179.610902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.610902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.610902 (E_RNA) where: Base-Base interactions energy: -114.341 where: short stacking energy: -59.540 Base-Backbone interact. energy: 0.331 local terms energy: -65.601523 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -10.199 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -149.602104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.602104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.602104 (E_RNA) where: Base-Base interactions energy: -86.114 where: short stacking energy: -40.829 Base-Backbone interact. energy: 0.493 local terms energy: -63.981306 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -6.145 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -161.866157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.866157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.866157 (E_RNA) where: Base-Base interactions energy: -101.239 where: short stacking energy: -46.551 Base-Backbone interact. energy: -0.011 local terms energy: -60.615937 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -14.208 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -154.920590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.920590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.920590 (E_RNA) where: Base-Base interactions energy: -96.797 where: short stacking energy: -48.981 Base-Backbone interact. energy: -0.050 local terms energy: -58.074395 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -9.197 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -123.264705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.264705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.264705 (E_RNA) where: Base-Base interactions energy: -64.179 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.008 local terms energy: -59.077012 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -10.767 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: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -68.548406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.548406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.548406 (E_RNA) where: Base-Base interactions energy: -22.993 where: short stacking energy: -16.943 Base-Backbone interact. energy: -0.137 local terms energy: -45.418070 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -81.358530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.358530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.358530 (E_RNA) where: Base-Base interactions energy: -28.614 where: short stacking energy: -28.614 Base-Backbone interact. energy: -0.104 local terms energy: -52.639864 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -9.177 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -71.709015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.709015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.709015 (E_RNA) where: Base-Base interactions energy: -26.176 where: short stacking energy: -17.192 Base-Backbone interact. energy: -0.477 local terms energy: -45.055732 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -81.591799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.591799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.591799 (E_RNA) where: Base-Base interactions energy: -42.438 where: short stacking energy: -18.169 Base-Backbone interact. energy: -0.204 local terms energy: -38.948905 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -8.332 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -180.715621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.715621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.715621 (E_RNA) where: Base-Base interactions energy: -120.065 where: short stacking energy: -49.954 Base-Backbone interact. energy: -0.081 local terms energy: -60.569370 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -13.976 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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -170.425720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.425720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.425720 (E_RNA) where: Base-Base interactions energy: -113.663 where: short stacking energy: -55.717 Base-Backbone interact. energy: -0.002 local terms energy: -56.760450 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -14.336 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -150.885896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.885896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.885896 (E_RNA) where: Base-Base interactions energy: -93.977 where: short stacking energy: -46.519 Base-Backbone interact. energy: 0.760 local terms energy: -57.668338 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -9.181 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -154.184535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.184535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.184535 (E_RNA) where: Base-Base interactions energy: -93.940 where: short stacking energy: -37.841 Base-Backbone interact. energy: -0.195 local terms energy: -60.049870 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -137.022734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.022734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.022734 (E_RNA) where: Base-Base interactions energy: -84.003 where: short stacking energy: -38.969 Base-Backbone interact. energy: -0.210 local terms energy: -52.809664 where: bonds (distance) C4'-P energy: -7.558 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -120.869670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.869670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.869670 (E_RNA) where: Base-Base interactions energy: -67.602 where: short stacking energy: -36.657 Base-Backbone interact. energy: -0.072 local terms energy: -53.195208 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -85.630115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.630115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.630115 (E_RNA) where: Base-Base interactions energy: -30.673 where: short stacking energy: -30.673 Base-Backbone interact. energy: -0.031 local terms energy: -54.926671 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -73.723133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.723133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.723133 (E_RNA) where: Base-Base interactions energy: -27.066 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.768 local terms energy: -45.889426 where: bonds (distance) C4'-P energy: -7.641 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -79.444145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.444145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.444145 (E_RNA) where: Base-Base interactions energy: -31.512 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.114 local terms energy: -47.818385 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -70.051722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.051722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.051722 (E_RNA) where: Base-Base interactions energy: -26.637 where: short stacking energy: -23.804 Base-Backbone interact. energy: -0.172 local terms energy: -43.242556 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -196.131270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.131270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.131270 (E_RNA) where: Base-Base interactions energy: -131.828 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.098 local terms energy: -64.205282 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -14.981 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -191.067759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.067759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.067759 (E_RNA) where: Base-Base interactions energy: -127.784 where: short stacking energy: -44.023 Base-Backbone interact. energy: -0.363 local terms energy: -62.920451 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -7.722 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -157.557878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.557878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.557878 (E_RNA) where: Base-Base interactions energy: -97.621 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.023 local terms energy: -59.914012 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -151.604714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.604714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.604714 (E_RNA) where: Base-Base interactions energy: -92.249 where: short stacking energy: -46.931 Base-Backbone interact. energy: -0.068 local terms energy: -59.288260 where: bonds (distance) C4'-P energy: -8.512 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -7.384 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -153.013068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.013068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.013068 (E_RNA) where: Base-Base interactions energy: -90.276 where: short stacking energy: -51.238 Base-Backbone interact. energy: -0.283 local terms energy: -62.454362 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -11.641 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -109.692381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.692381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.692381 (E_RNA) where: Base-Base interactions energy: -66.832 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.252 local terms energy: -42.608239 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -74.780857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.780857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.780857 (E_RNA) where: Base-Base interactions energy: -32.384 where: short stacking energy: -32.384 Base-Backbone interact. energy: 0.307 local terms energy: -42.703812 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -90.752783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.752783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.752783 (E_RNA) where: Base-Base interactions energy: -51.642 where: short stacking energy: -26.347 Base-Backbone interact. energy: -0.179 local terms energy: -38.931125 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -68.421505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.421505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.421505 (E_RNA) where: Base-Base interactions energy: -21.445 where: short stacking energy: -21.445 Base-Backbone interact. energy: -0.069 local terms energy: -46.907688 where: bonds (distance) C4'-P energy: -5.685 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -6.374 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -60.119918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.119918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.119918 (E_RNA) where: Base-Base interactions energy: -23.955 where: short stacking energy: -23.955 Base-Backbone interact. energy: 0.837 local terms energy: -37.002115 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -0.323 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: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -186.547290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.547290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.547290 (E_RNA) where: Base-Base interactions energy: -122.110 where: short stacking energy: -56.387 Base-Backbone interact. energy: -0.397 local terms energy: -64.040309 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -13.394 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -176.744304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.744304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.744304 (E_RNA) where: Base-Base interactions energy: -121.520 where: short stacking energy: -44.308 Base-Backbone interact. energy: -0.291 local terms energy: -54.932724 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -151.251420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.251420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.251420 (E_RNA) where: Base-Base interactions energy: -84.311 where: short stacking energy: -49.206 Base-Backbone interact. energy: -0.004 local terms energy: -66.936840 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -15.877 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -153.282794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.282794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.282794 (E_RNA) where: Base-Base interactions energy: -93.588 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.168 local terms energy: -59.526763 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -141.780717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.780717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.780717 (E_RNA) where: Base-Base interactions energy: -79.146 where: short stacking energy: -36.984 Base-Backbone interact. energy: -0.098 local terms energy: -62.537038 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -85.710700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.710700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.710700 (E_RNA) where: Base-Base interactions energy: -39.369 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.189 local terms energy: -46.152354 where: bonds (distance) C4'-P energy: -5.297 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -78.239133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.239133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.239133 (E_RNA) where: Base-Base interactions energy: -34.075 where: short stacking energy: -29.110 Base-Backbone interact. energy: -0.320 local terms energy: -43.844163 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -88.183794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.183794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.183794 (E_RNA) where: Base-Base interactions energy: -36.508 where: short stacking energy: -27.466 Base-Backbone interact. energy: -0.046 local terms energy: -51.630058 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -10.540 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -61.558402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.558402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.558402 (E_RNA) where: Base-Base interactions energy: -30.115 where: short stacking energy: -20.588 Base-Backbone interact. energy: -0.136 local terms energy: -31.307773 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -6.598 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: 3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -64.488144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.488144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.488144 (E_RNA) where: Base-Base interactions energy: -23.099 where: short stacking energy: -22.714 Base-Backbone interact. energy: 2.360 local terms energy: -43.750007 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -1.720 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -188.113792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.113792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.113792 (E_RNA) where: Base-Base interactions energy: -132.296 where: short stacking energy: -43.412 Base-Backbone interact. energy: -0.241 local terms energy: -55.576869 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -186.318569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.318569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.318569 (E_RNA) where: Base-Base interactions energy: -127.354 where: short stacking energy: -56.475 Base-Backbone interact. energy: -0.085 local terms energy: -58.879333 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -166.018271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.018271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.018271 (E_RNA) where: Base-Base interactions energy: -102.700 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.029 local terms energy: -63.290091 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -170.930283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.930283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.930283 (E_RNA) where: Base-Base interactions energy: -113.926 where: short stacking energy: -55.712 Base-Backbone interact. energy: -0.127 local terms energy: -56.877502 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -4.002 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -90.772794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.772794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.772794 (E_RNA) where: Base-Base interactions energy: -35.969 where: short stacking energy: -35.969 Base-Backbone interact. energy: -0.039 local terms energy: -54.764722 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -133.497145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.497145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.497145 (E_RNA) where: Base-Base interactions energy: -76.578 where: short stacking energy: -39.034 Base-Backbone interact. energy: -0.110 local terms energy: -56.808609 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -83.161007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.161007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.161007 (E_RNA) where: Base-Base interactions energy: -34.188 where: short stacking energy: -34.188 Base-Backbone interact. energy: -0.143 local terms energy: -48.829839 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -88.038962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.038962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.038962 (E_RNA) where: Base-Base interactions energy: -34.560 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.077 local terms energy: -53.401956 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -9.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -78.049927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.049927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.049927 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.003 local terms energy: -45.068771 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -7.442 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -65.539027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.539027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.539027 (E_RNA) where: Base-Base interactions energy: -25.974 where: short stacking energy: -24.362 Base-Backbone interact. energy: -0.025 local terms energy: -39.539822 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -9.372 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -194.397779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.397779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.397779 (E_RNA) where: Base-Base interactions energy: -132.154 where: short stacking energy: -45.602 Base-Backbone interact. energy: -0.270 local terms energy: -61.973848 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -9.275 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -172.974513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.974513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.974513 (E_RNA) where: Base-Base interactions energy: -105.716 where: short stacking energy: -60.649 Base-Backbone interact. energy: -0.002 local terms energy: -67.255786 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -181.061078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.061078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.061078 (E_RNA) where: Base-Base interactions energy: -126.038 where: short stacking energy: -53.650 Base-Backbone interact. energy: -0.637 local terms energy: -54.386585 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -11.895 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: 155 Temperature: 1.050000 Total energy: -164.344227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.344227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.344227 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.002 local terms energy: -57.217777 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -4.455 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -104.293209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.293209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.293209 (E_RNA) where: Base-Base interactions energy: -49.581 where: short stacking energy: -45.704 Base-Backbone interact. energy: -0.080 local terms energy: -54.632729 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -140.925481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.925481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.925481 (E_RNA) where: Base-Base interactions energy: -97.380 where: short stacking energy: -44.637 Base-Backbone interact. energy: 0.789 local terms energy: -44.333727 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -83.369179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.369179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.369179 (E_RNA) where: Base-Base interactions energy: -34.380 where: short stacking energy: -34.380 Base-Backbone interact. energy: -0.000 local terms energy: -48.989117 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -7.865 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -78.038518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.038518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.038518 (E_RNA) where: Base-Base interactions energy: -33.172 where: short stacking energy: -32.365 Base-Backbone interact. energy: -0.032 local terms energy: -44.834508 where: bonds (distance) C4'-P energy: -7.919 bonds (distance) P-C4' energy: -9.057 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -83.080323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.080323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.080323 (E_RNA) where: Base-Base interactions energy: -35.372 where: short stacking energy: -33.739 Base-Backbone interact. energy: -1.320 local terms energy: -46.388223 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -7.593 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -70.804360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.804360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.804360 (E_RNA) where: Base-Base interactions energy: -24.849 where: short stacking energy: -21.459 Base-Backbone interact. energy: -0.160 local terms energy: -45.795497 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -194.434153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.434153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.434153 (E_RNA) where: Base-Base interactions energy: -133.737 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.233 local terms energy: -60.463825 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -11.845 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -168.889790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.889790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.889790 (E_RNA) where: Base-Base interactions energy: -101.118 where: short stacking energy: -59.664 Base-Backbone interact. energy: -0.124 local terms energy: -67.648320 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -17.882 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -171.387976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.387976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.387976 (E_RNA) where: Base-Base interactions energy: -105.311 where: short stacking energy: -49.574 Base-Backbone interact. energy: -0.067 local terms energy: -66.010401 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -8.293 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: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -177.515511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.515511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.515511 (E_RNA) where: Base-Base interactions energy: -117.622 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.073 local terms energy: -59.820655 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -159.978422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.978422 (E_RNA) where: Base-Base interactions energy: -94.648 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.391 local terms energy: -64.939402 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -95.134818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.134818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.134818 (E_RNA) where: Base-Base interactions energy: -40.718 where: short stacking energy: -40.718 Base-Backbone interact. energy: -0.100 local terms energy: -54.316529 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -78.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.432563 (E_RNA) where: Base-Base interactions energy: -31.307 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.027 local terms energy: -47.098586 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -91.712280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.712280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.712280 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -37.718 Base-Backbone interact. energy: -0.083 local terms energy: -53.911427 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -11.501 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: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -69.712648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.712648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.712648 (E_RNA) where: Base-Base interactions energy: -33.484 where: short stacking energy: -28.293 Base-Backbone interact. energy: -0.119 local terms energy: -36.109102 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -6.853 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -3.537 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -66.247390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.247390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.247390 (E_RNA) where: Base-Base interactions energy: -25.689 where: short stacking energy: -25.689 Base-Backbone interact. energy: -0.052 local terms energy: -40.505647 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -6.372 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -195.896417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.896417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.896417 (E_RNA) where: Base-Base interactions energy: -131.092 where: short stacking energy: -48.849 Base-Backbone interact. energy: -0.221 local terms energy: -64.583771 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -167.753779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.753779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.753779 (E_RNA) where: Base-Base interactions energy: -101.403 where: short stacking energy: -55.985 Base-Backbone interact. energy: -0.476 local terms energy: -65.874626 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -10.577 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: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -167.385720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.385720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.385720 (E_RNA) where: Base-Base interactions energy: -101.322 where: short stacking energy: -50.031 Base-Backbone interact. energy: -0.468 local terms energy: -65.595596 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -12.609 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: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -171.149117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.149117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.149117 (E_RNA) where: Base-Base interactions energy: -116.856 where: short stacking energy: -52.629 Base-Backbone interact. energy: 0.224 local terms energy: -54.516888 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -12.132 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -151.881915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.881915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.881915 (E_RNA) where: Base-Base interactions energy: -92.822 where: short stacking energy: -51.891 Base-Backbone interact. energy: 0.209 local terms energy: -59.268173 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -103.279962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.279962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.279962 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -41.692 Base-Backbone interact. energy: -0.001 local terms energy: -61.586873 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -83.921836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.921836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.921836 (E_RNA) where: Base-Base interactions energy: -33.579 where: short stacking energy: -33.579 Base-Backbone interact. energy: -0.004 local terms energy: -50.338895 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -6.379 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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -67.002887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.002887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.002887 (E_RNA) where: Base-Base interactions energy: -27.398 where: short stacking energy: -9.301 Base-Backbone interact. energy: -0.355 local terms energy: -39.250604 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: 3.354 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -83.401449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.401449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.401449 (E_RNA) where: Base-Base interactions energy: -35.600 where: short stacking energy: -33.612 Base-Backbone interact. energy: -0.161 local terms energy: -47.640405 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -9.493 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -78.659268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.659268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.659268 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.488 local terms energy: -49.038307 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -194.305210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.305210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.305210 (E_RNA) where: Base-Base interactions energy: -134.287 where: short stacking energy: -44.363 Base-Backbone interact. energy: -0.370 local terms energy: -59.647896 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -6.900 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -183.693021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.693021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.693021 (E_RNA) where: Base-Base interactions energy: -114.665 where: short stacking energy: -61.924 Base-Backbone interact. energy: -0.001 local terms energy: -69.026605 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -11.602 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: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -160.864962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.864962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.864962 (E_RNA) where: Base-Base interactions energy: -100.356 where: short stacking energy: -50.948 Base-Backbone interact. energy: -0.020 local terms energy: -60.489669 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -152.413167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.413167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.413167 (E_RNA) where: Base-Base interactions energy: -94.907 where: short stacking energy: -45.859 Base-Backbone interact. energy: -0.010 local terms energy: -57.495359 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -7.266 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: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -151.700881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.700881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.700881 (E_RNA) where: Base-Base interactions energy: -86.726 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.165 local terms energy: -64.810473 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -86.257336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.257336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.257336 (E_RNA) where: Base-Base interactions energy: -33.235 where: short stacking energy: -27.591 Base-Backbone interact. energy: -0.069 local terms energy: -52.953399 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -85.002512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.002512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.002512 (E_RNA) where: Base-Base interactions energy: -41.542 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.002 local terms energy: -43.458419 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -7.453 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -77.232320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.232320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.232320 (E_RNA) where: Base-Base interactions energy: -31.286 where: short stacking energy: -31.286 Base-Backbone interact. energy: -0.231 local terms energy: -45.714708 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -5.653 flat angles P-C4'-P energy: -10.192 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -66.270266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.270266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.270266 (E_RNA) where: Base-Base interactions energy: -22.355 where: short stacking energy: -20.730 Base-Backbone interact. energy: -0.249 local terms energy: -43.667056 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -6.968 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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -72.956589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.956589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.956589 (E_RNA) where: Base-Base interactions energy: -27.477 where: short stacking energy: -27.477 Base-Backbone interact. energy: -0.077 local terms energy: -45.402373 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -2.312 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -198.749123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.749123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.749123 (E_RNA) where: Base-Base interactions energy: -133.616 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.217 local terms energy: -64.915768 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -12.548 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -173.424170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.424170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.424170 (E_RNA) where: Base-Base interactions energy: -109.869 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.038 local terms energy: -63.517486 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -16.798 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -162.710423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.710423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.710423 (E_RNA) where: Base-Base interactions energy: -98.368 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.007 local terms energy: -64.335058 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -157.862870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.862870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.862870 (E_RNA) where: Base-Base interactions energy: -89.182 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.266 local terms energy: -68.415595 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.546 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: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -146.104752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.104752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.104752 (E_RNA) where: Base-Base interactions energy: -84.197 where: short stacking energy: -43.766 Base-Backbone interact. energy: -0.071 local terms energy: -61.835994 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -89.078461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.078461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.078461 (E_RNA) where: Base-Base interactions energy: -53.377 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.034 local terms energy: -35.667668 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -6.470 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -0.946 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -88.716825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.716825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.716825 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -27.811 Base-Backbone interact. energy: -0.317 local terms energy: -49.169737 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -73.590306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.590306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.590306 (E_RNA) where: Base-Base interactions energy: -24.970 where: short stacking energy: -23.963 Base-Backbone interact. energy: -0.153 local terms energy: -48.467297 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -69.469622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.469622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.469622 (E_RNA) where: Base-Base interactions energy: -21.148 where: short stacking energy: -20.749 Base-Backbone interact. energy: 0.898 local terms energy: -49.219582 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -77.147569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.147569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.147569 (E_RNA) where: Base-Base interactions energy: -26.034 where: short stacking energy: -21.937 Base-Backbone interact. energy: -0.090 local terms energy: -51.023436 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -188.595796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.595796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.595796 (E_RNA) where: Base-Base interactions energy: -115.968 where: short stacking energy: -62.088 Base-Backbone interact. energy: -0.009 local terms energy: -72.618212 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -191.180480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.180480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.180480 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.215 local terms energy: -64.988195 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -158.016721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.016721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.016721 (E_RNA) where: Base-Base interactions energy: -95.618 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.045 local terms energy: -62.353976 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -173.271312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.271312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.271312 (E_RNA) where: Base-Base interactions energy: -112.583 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.107 local terms energy: -60.581561 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -153.602026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.602026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.602026 (E_RNA) where: Base-Base interactions energy: -97.187 where: short stacking energy: -57.780 Base-Backbone interact. energy: -0.001 local terms energy: -56.413394 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -8.663 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -92.600098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.600098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.600098 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -38.652 Base-Backbone interact. energy: -0.020 local terms energy: -53.560087 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -10.867 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -95.091037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.091037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.091037 (E_RNA) where: Base-Base interactions energy: -45.313 where: short stacking energy: -23.121 Base-Backbone interact. energy: -0.601 local terms energy: -49.176934 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -9.194 flat angles C4'-P-C4' energy: -9.093 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -10.327 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -81.843254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.843254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.843254 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -23.318 Base-Backbone interact. energy: 2.844 local terms energy: -42.947624 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -70.796382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.796382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.796382 (E_RNA) where: Base-Base interactions energy: -28.231 where: short stacking energy: -26.573 Base-Backbone interact. energy: 1.190 local terms energy: -43.755377 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -2.901 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -73.197847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.197847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.197847 (E_RNA) where: Base-Base interactions energy: -25.592 where: short stacking energy: -23.705 Base-Backbone interact. energy: -0.153 local terms energy: -47.452604 where: bonds (distance) C4'-P energy: -6.134 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -10.243 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -175.492261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.492261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.492261 (E_RNA) where: Base-Base interactions energy: -105.509 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.785 local terms energy: -69.199080 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -195.235637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.235637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.235637 (E_RNA) where: Base-Base interactions energy: -128.962 where: short stacking energy: -47.668 Base-Backbone interact. energy: -0.155 local terms energy: -66.119503 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -12.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -154.823904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.823904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.823904 (E_RNA) where: Base-Base interactions energy: -92.505 where: short stacking energy: -50.617 Base-Backbone interact. energy: -0.013 local terms energy: -62.305257 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -157.992574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.992574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.992574 (E_RNA) where: Base-Base interactions energy: -93.809 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.024 local terms energy: -64.158848 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -14.528 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -150.497916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.497916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.497916 (E_RNA) where: Base-Base interactions energy: -86.974 where: short stacking energy: -46.710 Base-Backbone interact. energy: -0.123 local terms energy: -63.401230 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -138.973552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.973552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.973552 (E_RNA) where: Base-Base interactions energy: -86.643 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.012 local terms energy: -52.318595 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -8.450 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -86.322061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.322061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.322061 (E_RNA) where: Base-Base interactions energy: -39.117 where: short stacking energy: -39.117 Base-Backbone interact. energy: -0.008 local terms energy: -47.197413 where: bonds (distance) C4'-P energy: -8.883 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -75.064409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.064409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.064409 (E_RNA) where: Base-Base interactions energy: -29.184 where: short stacking energy: -25.476 Base-Backbone interact. energy: -0.556 local terms energy: -45.324410 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -79.190212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.190212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.190212 (E_RNA) where: Base-Base interactions energy: -39.292 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.295 local terms energy: -39.603464 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -69.875025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.875025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.875025 (E_RNA) where: Base-Base interactions energy: -28.478 where: short stacking energy: -28.678 Base-Backbone interact. energy: 1.642 local terms energy: -43.038614 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: 1.234 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -184.906971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.906971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.906971 (E_RNA) where: Base-Base interactions energy: -121.182 where: short stacking energy: -58.540 Base-Backbone interact. energy: 0.187 local terms energy: -63.912421 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -183.138857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.138857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.138857 (E_RNA) where: Base-Base interactions energy: -114.760 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.024 local terms energy: -68.354092 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -169.146906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.146906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.146906 (E_RNA) where: Base-Base interactions energy: -107.168 where: short stacking energy: -48.378 Base-Backbone interact. energy: -0.804 local terms energy: -61.175345 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -150.258161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.258161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.258161 (E_RNA) where: Base-Base interactions energy: -85.887 where: short stacking energy: -45.454 Base-Backbone interact. energy: -0.107 local terms energy: -64.264421 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -152.818174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.818174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.818174 (E_RNA) where: Base-Base interactions energy: -95.856 where: short stacking energy: -49.215 Base-Backbone interact. energy: -0.026 local terms energy: -56.936048 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.581 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -158.590601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.590601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.590601 (E_RNA) where: Base-Base interactions energy: -108.925 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.000 local terms energy: -49.665607 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -9.243 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -9.221 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -126.788201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.788201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.788201 (E_RNA) where: Base-Base interactions energy: -69.058 where: short stacking energy: -37.536 Base-Backbone interact. energy: -0.191 local terms energy: -57.539144 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -80.113219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.113219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.113219 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.092 local terms energy: -48.372428 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -71.956318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.956318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.956318 (E_RNA) where: Base-Base interactions energy: -28.750 where: short stacking energy: -25.247 Base-Backbone interact. energy: 0.432 local terms energy: -43.638760 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -6.621 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -66.440646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.440646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.440646 (E_RNA) where: Base-Base interactions energy: -23.430 where: short stacking energy: -18.253 Base-Backbone interact. energy: -0.250 local terms energy: -42.761180 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: 1.093 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -174.558076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.558076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.558076 (E_RNA) where: Base-Base interactions energy: -115.245 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.136 local terms energy: -59.177110 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -165.463267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.463267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.463267 (E_RNA) where: Base-Base interactions energy: -102.062 where: short stacking energy: -40.041 Base-Backbone interact. energy: -0.119 local terms energy: -63.282716 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -13.647 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -171.773759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.773759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.773759 (E_RNA) where: Base-Base interactions energy: -108.413 where: short stacking energy: -55.389 Base-Backbone interact. energy: -0.000 local terms energy: -63.360282 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -13.609 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -173.991312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.991312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.991312 (E_RNA) where: Base-Base interactions energy: -106.125 where: short stacking energy: -54.680 Base-Backbone interact. energy: -0.279 local terms energy: -67.586680 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -8.102 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -145.611598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.611598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.611598 (E_RNA) where: Base-Base interactions energy: -83.504 where: short stacking energy: -34.598 Base-Backbone interact. energy: -0.013 local terms energy: -62.094613 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -10.013 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -148.192149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.192149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.192149 (E_RNA) where: Base-Base interactions energy: -93.062 where: short stacking energy: -34.978 Base-Backbone interact. energy: -0.018 local terms energy: -55.112323 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -130.611248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.611248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.611248 (E_RNA) where: Base-Base interactions energy: -81.793 where: short stacking energy: -31.516 Base-Backbone interact. energy: -0.161 local terms energy: -48.657668 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -71.426166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.426166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.426166 (E_RNA) where: Base-Base interactions energy: -29.243 where: short stacking energy: -24.329 Base-Backbone interact. energy: -0.420 local terms energy: -41.763140 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -74.671238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.671238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.671238 (E_RNA) where: Base-Base interactions energy: -22.413 where: short stacking energy: -22.413 Base-Backbone interact. energy: -0.148 local terms energy: -52.110395 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -75.857920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.857920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.857920 (E_RNA) where: Base-Base interactions energy: -30.857 where: short stacking energy: -24.404 Base-Backbone interact. energy: -0.075 local terms energy: -44.925788 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -5.820 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -177.501346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.501346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.501346 (E_RNA) where: Base-Base interactions energy: -114.329 where: short stacking energy: -53.778 Base-Backbone interact. energy: -0.284 local terms energy: -62.888188 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -153.993643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.993643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.993643 (E_RNA) where: Base-Base interactions energy: -100.780 where: short stacking energy: -45.069 Base-Backbone interact. energy: -0.265 local terms energy: -52.948691 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -169.502953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.502953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.502953 (E_RNA) where: Base-Base interactions energy: -102.807 where: short stacking energy: -60.353 Base-Backbone interact. energy: -0.036 local terms energy: -66.659366 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -18.041 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -168.525870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.525870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.525870 (E_RNA) where: Base-Base interactions energy: -97.830 where: short stacking energy: -56.280 Base-Backbone interact. energy: -0.004 local terms energy: -70.691880 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -161.039355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.039355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.039355 (E_RNA) where: Base-Base interactions energy: -94.940 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.007 local terms energy: -66.092030 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -144.663339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.663339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.663339 (E_RNA) where: Base-Base interactions energy: -90.604 where: short stacking energy: -44.163 Base-Backbone interact. energy: -0.384 local terms energy: -53.675904 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -135.488476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.488476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.488476 (E_RNA) where: Base-Base interactions energy: -78.548 where: short stacking energy: -36.993 Base-Backbone interact. energy: -0.052 local terms energy: -56.888885 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -85.839259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.839259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.839259 (E_RNA) where: Base-Base interactions energy: -35.988 where: short stacking energy: -35.988 Base-Backbone interact. energy: -0.029 local terms energy: -49.822166 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -3.426 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -64.130347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.130347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.130347 (E_RNA) where: Base-Base interactions energy: -24.275 where: short stacking energy: -16.487 Base-Backbone interact. energy: 3.005 local terms energy: -42.860487 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -9.816 flat angles C4'-P-C4' energy: -6.829 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -64.833146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.833146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.833146 (E_RNA) where: Base-Base interactions energy: -23.518 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.080 local terms energy: -41.234663 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -173.487403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.487403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.487403 (E_RNA) where: Base-Base interactions energy: -116.644 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.491 local terms energy: -56.351634 where: bonds (distance) C4'-P energy: -7.212 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -9.238 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -174.906329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.906329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.906329 (E_RNA) where: Base-Base interactions energy: -113.646 where: short stacking energy: -51.726 Base-Backbone interact. energy: -1.910 local terms energy: -59.349686 where: bonds (distance) C4'-P energy: -7.975 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -162.664842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.664842 (E_RNA) where: Base-Base interactions energy: -95.325 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.054 local terms energy: -67.286029 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -160.484560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.484560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.484560 (E_RNA) where: Base-Base interactions energy: -99.516 where: short stacking energy: -57.183 Base-Backbone interact. energy: -0.057 local terms energy: -60.912261 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -12.691 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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -159.338389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.338389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.338389 (E_RNA) where: Base-Base interactions energy: -100.227 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.035 local terms energy: -59.076387 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -139.767213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.767213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.767213 (E_RNA) where: Base-Base interactions energy: -85.144 where: short stacking energy: -36.364 Base-Backbone interact. energy: -0.003 local terms energy: -54.619821 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -134.062121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.062121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.062121 (E_RNA) where: Base-Base interactions energy: -82.152 where: short stacking energy: -32.144 Base-Backbone interact. energy: -0.119 local terms energy: -51.790560 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -77.852026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.852026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.852026 (E_RNA) where: Base-Base interactions energy: -34.691 where: short stacking energy: -24.981 Base-Backbone interact. energy: -0.136 local terms energy: -43.024776 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -72.555222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.555222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.555222 (E_RNA) where: Base-Base interactions energy: -31.183 where: short stacking energy: -18.282 Base-Backbone interact. energy: -0.192 local terms energy: -41.179599 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -80.589291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.589291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.589291 (E_RNA) where: Base-Base interactions energy: -39.343 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.322 local terms energy: -40.924191 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -183.858983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.858983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.858983 (E_RNA) where: Base-Base interactions energy: -117.923 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.097 local terms energy: -65.838485 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -191.606854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.606854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.606854 (E_RNA) where: Base-Base interactions energy: -131.242 where: short stacking energy: -40.657 Base-Backbone interact. energy: -0.472 local terms energy: -59.893224 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -11.665 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -160.388483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.388483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.388483 (E_RNA) where: Base-Base interactions energy: -103.175 where: short stacking energy: -46.620 Base-Backbone interact. energy: -0.241 local terms energy: -56.972725 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -157.227672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.227672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.227672 (E_RNA) where: Base-Base interactions energy: -97.377 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.109 local terms energy: -59.741869 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -12.327 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -151.185895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.185895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.185895 (E_RNA) where: Base-Base interactions energy: -87.729 where: short stacking energy: -49.076 Base-Backbone interact. energy: -0.011 local terms energy: -63.445941 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -9.286 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -15.845 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -131.383411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.383411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.383411 (E_RNA) where: Base-Base interactions energy: -84.006 where: short stacking energy: -27.211 Base-Backbone interact. energy: 0.452 local terms energy: -47.829175 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -141.518627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.518627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.518627 (E_RNA) where: Base-Base interactions energy: -89.680 where: short stacking energy: -41.844 Base-Backbone interact. energy: 0.434 local terms energy: -52.272540 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -83.445846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.445846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.445846 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -25.990 Base-Backbone interact. energy: -0.079 local terms energy: -47.986234 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -72.127965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.127965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.127965 (E_RNA) where: Base-Base interactions energy: -24.966 where: short stacking energy: -24.966 Base-Backbone interact. energy: -0.024 local terms energy: -47.137753 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -71.121144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.121144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.121144 (E_RNA) where: Base-Base interactions energy: -34.322 where: short stacking energy: -32.403 Base-Backbone interact. energy: 0.130 local terms energy: -36.929435 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -5.954 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -187.876543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.876543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.876543 (E_RNA) where: Base-Base interactions energy: -120.758 where: short stacking energy: -62.326 Base-Backbone interact. energy: -0.101 local terms energy: -67.017506 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -184.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.149912 (E_RNA) where: Base-Base interactions energy: -124.983 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.627 local terms energy: -58.540011 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -162.719896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.719896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.719896 (E_RNA) where: Base-Base interactions energy: -96.793 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.648 local terms energy: -65.279054 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -10.526 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -159.538541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.538541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.538541 (E_RNA) where: Base-Base interactions energy: -94.361 where: short stacking energy: -44.925 Base-Backbone interact. energy: -0.197 local terms energy: -64.979890 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -14.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -153.432619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.432619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.432619 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -44.307 Base-Backbone interact. energy: -0.192 local terms energy: -65.601933 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -135.048358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.048358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.048358 (E_RNA) where: Base-Base interactions energy: -83.697 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.011 local terms energy: -51.340063 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -111.617536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.617536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.617536 (E_RNA) where: Base-Base interactions energy: -67.962 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.009 local terms energy: -43.646968 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -72.125966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.125966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.125966 (E_RNA) where: Base-Base interactions energy: -27.379 where: short stacking energy: -22.643 Base-Backbone interact. energy: -0.385 local terms energy: -44.361466 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -7.324 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -71.365541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.365541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.365541 (E_RNA) where: Base-Base interactions energy: -35.078 where: short stacking energy: -30.958 Base-Backbone interact. energy: -0.115 local terms energy: -36.172578 where: bonds (distance) C4'-P energy: -3.235 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -1.763 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -80.154918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.154918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.154918 (E_RNA) where: Base-Base interactions energy: -39.893 where: short stacking energy: -31.074 Base-Backbone interact. energy: -0.023 local terms energy: -40.239165 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -7.377 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -2.331 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -181.165014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.165014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.165014 (E_RNA) where: Base-Base interactions energy: -113.293 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.001 local terms energy: -67.870384 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -8.754 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -184.360216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.360216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.360216 (E_RNA) where: Base-Base interactions energy: -125.065 where: short stacking energy: -47.818 Base-Backbone interact. energy: -0.672 local terms energy: -58.623099 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -11.681 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -179.570646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.570646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.570646 (E_RNA) where: Base-Base interactions energy: -120.155 where: short stacking energy: -49.463 Base-Backbone interact. energy: -0.158 local terms energy: -59.258177 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -160.341456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.341456 (E_RNA) where: Base-Base interactions energy: -104.968 where: short stacking energy: -48.624 Base-Backbone interact. energy: -0.030 local terms energy: -55.343380 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -155.713029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.713029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.713029 (E_RNA) where: Base-Base interactions energy: -98.268 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.353 local terms energy: -57.092403 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -10.498 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -135.316324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.316324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.316324 (E_RNA) where: Base-Base interactions energy: -78.142 where: short stacking energy: -36.342 Base-Backbone interact. energy: -0.333 local terms energy: -56.841472 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -82.010878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.010878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.010878 (E_RNA) where: Base-Base interactions energy: -34.558 where: short stacking energy: -34.558 Base-Backbone interact. energy: -0.197 local terms energy: -47.256021 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -126.898942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.898942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.898942 (E_RNA) where: Base-Base interactions energy: -76.992 where: short stacking energy: -41.137 Base-Backbone interact. energy: -0.538 local terms energy: -49.369422 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -72.372337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.372337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.372337 (E_RNA) where: Base-Base interactions energy: -25.742 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.028 local terms energy: -46.602116 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -6.805 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -72.280119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.280119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.280119 (E_RNA) where: Base-Base interactions energy: -31.739 where: short stacking energy: -25.610 Base-Backbone interact. energy: 0.728 local terms energy: -41.269024 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -1.800 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -166.506094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.506094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.506094 (E_RNA) where: Base-Base interactions energy: -103.048 where: short stacking energy: -55.911 Base-Backbone interact. energy: -0.050 local terms energy: -63.407691 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -169.000129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.000129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.000129 (E_RNA) where: Base-Base interactions energy: -116.428 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.211 local terms energy: -52.361346 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -177.741323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.741323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.741323 (E_RNA) where: Base-Base interactions energy: -128.450 where: short stacking energy: -40.131 Base-Backbone interact. energy: -0.359 local terms energy: -48.932648 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -149.512065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.512065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.512065 (E_RNA) where: Base-Base interactions energy: -95.936 where: short stacking energy: -43.562 Base-Backbone interact. energy: -0.198 local terms energy: -53.378631 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -150.105958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.105958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.105958 (E_RNA) where: Base-Base interactions energy: -93.241 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.015 local terms energy: -56.850285 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -8.238 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -159.199863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.199863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.199863 (E_RNA) where: Base-Base interactions energy: -109.500 where: short stacking energy: -54.711 Base-Backbone interact. energy: -0.302 local terms energy: -49.398512 where: bonds (distance) C4'-P energy: -4.025 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -15.696 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -95.660761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.660761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.660761 (E_RNA) where: Base-Base interactions energy: -45.623 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.050 local terms energy: -49.987984 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -128.053607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.053607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.053607 (E_RNA) where: Base-Base interactions energy: -85.942 where: short stacking energy: -37.787 Base-Backbone interact. energy: -0.120 local terms energy: -41.991381 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -2.072 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -75.024402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.024402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.024402 (E_RNA) where: Base-Base interactions energy: -35.782 where: short stacking energy: -23.705 Base-Backbone interact. energy: -0.206 local terms energy: -39.036428 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -7.823 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: 0.930 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -70.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.309266 (E_RNA) where: Base-Base interactions energy: -25.948 where: short stacking energy: -25.948 Base-Backbone interact. energy: -0.160 local terms energy: -44.200821 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -6.245 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -178.290406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.290406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.290406 (E_RNA) where: Base-Base interactions energy: -124.033 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.199 local terms energy: -54.058752 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -155.927346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.927346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.927346 (E_RNA) where: Base-Base interactions energy: -92.939 where: short stacking energy: -47.305 Base-Backbone interact. energy: -0.003 local terms energy: -62.984891 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -15.290 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -185.156908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.156908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.156908 (E_RNA) where: Base-Base interactions energy: -131.143 where: short stacking energy: -43.583 Base-Backbone interact. energy: -0.842 local terms energy: -53.171747 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -9.884 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -12.659 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -159.710579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.710579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.710579 (E_RNA) where: Base-Base interactions energy: -102.974 where: short stacking energy: -58.736 Base-Backbone interact. energy: -0.088 local terms energy: -56.649092 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -14.514 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: 170 Temperature: 1.100000 Total energy: -149.037012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.037012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.037012 (E_RNA) where: Base-Base interactions energy: -90.931 where: short stacking energy: -50.584 Base-Backbone interact. energy: -0.390 local terms energy: -57.715748 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -139.300563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.300563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.300563 (E_RNA) where: Base-Base interactions energy: -89.181 where: short stacking energy: -41.050 Base-Backbone interact. energy: -2.858 local terms energy: -47.261000 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -145.473086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.473086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.473086 (E_RNA) where: Base-Base interactions energy: -103.606 where: short stacking energy: -42.795 Base-Backbone interact. energy: -0.106 local terms energy: -41.761711 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -78.363633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.363633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.363633 (E_RNA) where: Base-Base interactions energy: -30.875 where: short stacking energy: -24.568 Base-Backbone interact. energy: -0.102 local terms energy: -47.386789 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -72.857367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.857367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.857367 (E_RNA) where: Base-Base interactions energy: -28.305 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.077 local terms energy: -44.475047 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -1.087 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: 170 Temperature: 1.350000 Total energy: -74.931049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.931049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.931049 (E_RNA) where: Base-Base interactions energy: -32.343 where: short stacking energy: -22.368 Base-Backbone interact. energy: -0.142 local terms energy: -42.445800 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: 0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -176.818752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.818752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.818752 (E_RNA) where: Base-Base interactions energy: -121.387 where: short stacking energy: -42.074 Base-Backbone interact. energy: 0.311 local terms energy: -55.743197 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -167.157911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.157911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.157911 (E_RNA) where: Base-Base interactions energy: -105.400 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.204 local terms energy: -61.553784 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -9.872 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -17.276 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -174.382531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.382531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.382531 (E_RNA) where: Base-Base interactions energy: -113.488 where: short stacking energy: -43.102 Base-Backbone interact. energy: 0.013 local terms energy: -60.907914 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -8.551 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -145.955148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.955148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.955148 (E_RNA) where: Base-Base interactions energy: -89.065 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.001 local terms energy: -56.888246 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -9.816 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -161.891669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.891669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.891669 (E_RNA) where: Base-Base interactions energy: -98.232 where: short stacking energy: -48.209 Base-Backbone interact. energy: -0.009 local terms energy: -63.651123 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -137.105039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.105039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.105039 (E_RNA) where: Base-Base interactions energy: -90.221 where: short stacking energy: -42.212 Base-Backbone interact. energy: -0.184 local terms energy: -46.700276 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -140.753971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.753971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.753971 (E_RNA) where: Base-Base interactions energy: -99.754 where: short stacking energy: -34.992 Base-Backbone interact. energy: -0.820 local terms energy: -40.180428 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -82.943097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.943097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.943097 (E_RNA) where: Base-Base interactions energy: -29.568 where: short stacking energy: -29.568 Base-Backbone interact. energy: -0.137 local terms energy: -53.237720 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -10.148 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -68.234065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.234065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.234065 (E_RNA) where: Base-Base interactions energy: -27.644 where: short stacking energy: -25.887 Base-Backbone interact. energy: 1.438 local terms energy: -42.028442 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -69.771905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.771905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.771905 (E_RNA) where: Base-Base interactions energy: -34.829 where: short stacking energy: -24.589 Base-Backbone interact. energy: -0.013 local terms energy: -34.930688 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -5.554 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: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -190.557700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.557700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.557700 (E_RNA) where: Base-Base interactions energy: -129.071 where: short stacking energy: -51.443 Base-Backbone interact. energy: -0.225 local terms energy: -61.261926 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -183.846347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.846347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.846347 (E_RNA) where: Base-Base interactions energy: -131.652 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.309 local terms energy: -51.885454 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -155.756501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.756501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.756501 (E_RNA) where: Base-Base interactions energy: -101.909 where: short stacking energy: -44.414 Base-Backbone interact. energy: -0.493 local terms energy: -53.354120 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -6.131 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -170.478229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.478229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.478229 (E_RNA) where: Base-Base interactions energy: -123.931 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.668 local terms energy: -45.879178 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -5.554 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -7.742 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -150.997264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.997264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.997264 (E_RNA) where: Base-Base interactions energy: -91.477 where: short stacking energy: -42.276 Base-Backbone interact. energy: -0.408 local terms energy: -59.112753 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -82.941089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.941089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.941089 (E_RNA) where: Base-Base interactions energy: -34.635 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.111 local terms energy: -48.194933 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -81.822442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.822442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.822442 (E_RNA) where: Base-Base interactions energy: -29.326 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.133 local terms energy: -52.363126 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -7.854 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -129.908395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.908395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.908395 (E_RNA) where: Base-Base interactions energy: -77.845 where: short stacking energy: -37.627 Base-Backbone interact. energy: -0.335 local terms energy: -51.728128 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -79.648200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.648200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.648200 (E_RNA) where: Base-Base interactions energy: -28.823 where: short stacking energy: -26.693 Base-Backbone interact. energy: -0.275 local terms energy: -50.549395 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -88.070145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.070145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.070145 (E_RNA) where: Base-Base interactions energy: -33.892 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.018 local terms energy: -54.160105 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -9.912 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -181.990631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.990631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.990631 (E_RNA) where: Base-Base interactions energy: -115.596 where: short stacking energy: -50.355 Base-Backbone interact. energy: -1.055 local terms energy: -65.339929 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -11.044 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -180.781446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.781446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.781446 (E_RNA) where: Base-Base interactions energy: -117.509 where: short stacking energy: -54.594 Base-Backbone interact. energy: 0.382 local terms energy: -63.653986 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -171.435340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.435340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.435340 (E_RNA) where: Base-Base interactions energy: -124.721 where: short stacking energy: -35.335 Base-Backbone interact. energy: 0.196 local terms energy: -46.910617 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -175.131540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.131540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.131540 (E_RNA) where: Base-Base interactions energy: -116.880 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.773 local terms energy: -57.477874 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -153.382610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.382610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.382610 (E_RNA) where: Base-Base interactions energy: -95.780 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.383 local terms energy: -57.219815 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -101.280165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.280165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.280165 (E_RNA) where: Base-Base interactions energy: -57.486 where: short stacking energy: -36.569 Base-Backbone interact. energy: -0.107 local terms energy: -43.686557 where: bonds (distance) C4'-P energy: -7.742 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -79.450374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.450374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.450374 (E_RNA) where: Base-Base interactions energy: -27.543 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.061 local terms energy: -51.846785 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -5.288 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -79.771641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.771641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.771641 (E_RNA) where: Base-Base interactions energy: -34.648 where: short stacking energy: -30.597 Base-Backbone interact. energy: -0.027 local terms energy: -45.096219 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -78.165830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.165830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.165830 (E_RNA) where: Base-Base interactions energy: -37.578 where: short stacking energy: -28.120 Base-Backbone interact. energy: -0.324 local terms energy: -40.264331 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -2.505 tors. eta vs tors. theta energy: -3.719 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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -73.317245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.317245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.317245 (E_RNA) where: Base-Base interactions energy: -46.930 where: short stacking energy: -26.300 Base-Backbone interact. energy: 0.181 local terms energy: -26.567452 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: 2.318 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -185.268686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.268686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.268686 (E_RNA) where: Base-Base interactions energy: -119.304 where: short stacking energy: -54.100 Base-Backbone interact. energy: -0.373 local terms energy: -65.591238 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -171.891777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.891777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.891777 (E_RNA) where: Base-Base interactions energy: -117.912 where: short stacking energy: -47.507 Base-Backbone interact. energy: 0.524 local terms energy: -54.504296 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -4.167 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: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -179.119512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.119512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.119512 (E_RNA) where: Base-Base interactions energy: -123.229 where: short stacking energy: -49.413 Base-Backbone interact. energy: -0.396 local terms energy: -55.494204 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -159.710853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.710853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.710853 (E_RNA) where: Base-Base interactions energy: -109.395 where: short stacking energy: -36.313 Base-Backbone interact. energy: -0.142 local terms energy: -50.173958 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -154.326346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.326346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.326346 (E_RNA) where: Base-Base interactions energy: -94.029 where: short stacking energy: -57.607 Base-Backbone interact. energy: -0.005 local terms energy: -60.292396 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -7.603 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -89.392875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.392875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.392875 (E_RNA) where: Base-Base interactions energy: -40.555 where: short stacking energy: -35.912 Base-Backbone interact. energy: -0.050 local terms energy: -48.788095 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -7.423 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: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -81.010299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.010299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.010299 (E_RNA) where: Base-Base interactions energy: -35.762 where: short stacking energy: -35.762 Base-Backbone interact. energy: -0.025 local terms energy: -45.223394 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -4.198 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -66.849488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.849488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.849488 (E_RNA) where: Base-Base interactions energy: -27.339 where: short stacking energy: -27.339 Base-Backbone interact. energy: -0.161 local terms energy: -39.349786 where: bonds (distance) C4'-P energy: -6.862 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -77.039827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.039827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.039827 (E_RNA) where: Base-Base interactions energy: -28.760 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.070 local terms energy: -48.210099 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -7.602 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -74.248027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.248027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.248027 (E_RNA) where: Base-Base interactions energy: -24.982 where: short stacking energy: -21.762 Base-Backbone interact. energy: -0.309 local terms energy: -48.956912 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -193.217075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.217075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.217075 (E_RNA) where: Base-Base interactions energy: -130.090 where: short stacking energy: -52.769 Base-Backbone interact. energy: -0.405 local terms energy: -62.722510 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -178.006835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.006835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.006835 (E_RNA) where: Base-Base interactions energy: -121.278 where: short stacking energy: -42.658 Base-Backbone interact. energy: 0.154 local terms energy: -56.882951 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -9.675 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -174.328749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.328749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.328749 (E_RNA) where: Base-Base interactions energy: -115.146 where: short stacking energy: -50.794 Base-Backbone interact. energy: -0.076 local terms energy: -59.106629 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -166.103109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.103109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.103109 (E_RNA) where: Base-Base interactions energy: -109.755 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.479 local terms energy: -55.868877 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -9.623 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -145.324035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.324035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.324035 (E_RNA) where: Base-Base interactions energy: -89.906 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.009 local terms energy: -55.408836 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -7.948 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -11.302 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -83.113497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.113497 (E_RNA) where: Base-Base interactions energy: -34.336 where: short stacking energy: -34.336 Base-Backbone interact. energy: -0.017 local terms energy: -48.760385 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -118.333796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.333796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.333796 (E_RNA) where: Base-Base interactions energy: -63.603 where: short stacking energy: -29.267 Base-Backbone interact. energy: -0.782 local terms energy: -53.948768 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -9.237 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -79.823828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.823828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.823828 (E_RNA) where: Base-Base interactions energy: -32.691 where: short stacking energy: -32.614 Base-Backbone interact. energy: -1.033 local terms energy: -46.100682 where: bonds (distance) C4'-P energy: -5.884 bonds (distance) P-C4' energy: -9.690 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -77.302762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.302762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.302762 (E_RNA) where: Base-Base interactions energy: -31.841 where: short stacking energy: -31.377 Base-Backbone interact. energy: -0.056 local terms energy: -45.406262 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -6.192 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -64.327801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.327801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.327801 (E_RNA) where: Base-Base interactions energy: -29.562 where: short stacking energy: -16.090 Base-Backbone interact. energy: -0.348 local terms energy: -34.417987 where: bonds (distance) C4'-P energy: -7.891 bonds (distance) P-C4' energy: -7.965 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: 4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -190.742343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.742343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.742343 (E_RNA) where: Base-Base interactions energy: -130.334 where: short stacking energy: -46.384 Base-Backbone interact. energy: -0.724 local terms energy: -59.684610 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -8.799 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -177.471611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.471611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.471611 (E_RNA) where: Base-Base interactions energy: -119.437 where: short stacking energy: -46.775 Base-Backbone interact. energy: -0.518 local terms energy: -57.516373 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -8.680 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -167.086159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.086159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.086159 (E_RNA) where: Base-Base interactions energy: -108.731 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.008 local terms energy: -58.347104 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -12.422 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -158.237447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.237447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.237447 (E_RNA) where: Base-Base interactions energy: -103.480 where: short stacking energy: -48.321 Base-Backbone interact. energy: -0.127 local terms energy: -54.629917 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -11.789 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: 176 Temperature: 1.100000 Total energy: -151.068913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.068913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.068913 (E_RNA) where: Base-Base interactions energy: -96.534 where: short stacking energy: -46.470 Base-Backbone interact. energy: -0.015 local terms energy: -54.519939 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -9.440 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -7.049 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -120.441628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.441628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.441628 (E_RNA) where: Base-Base interactions energy: -61.884 where: short stacking energy: -40.436 Base-Backbone interact. energy: -0.010 local terms energy: -58.548056 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -9.354 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -134.124690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.124690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.124690 (E_RNA) where: Base-Base interactions energy: -89.439 where: short stacking energy: -33.681 Base-Backbone interact. energy: 0.417 local terms energy: -45.102914 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -10.382 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -90.124385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.124385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.124385 (E_RNA) where: Base-Base interactions energy: -53.554 where: short stacking energy: -26.335 Base-Backbone interact. energy: 2.044 local terms energy: -38.613426 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -1.128 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -70.815003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.815003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.815003 (E_RNA) where: Base-Base interactions energy: -26.869 where: short stacking energy: -26.306 Base-Backbone interact. energy: -0.021 local terms energy: -43.924537 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -0.081 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: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -67.272883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.272883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.272883 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -25.664 Base-Backbone interact. energy: -0.095 local terms energy: -33.893556 where: bonds (distance) C4'-P energy: -8.414 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -7.169 flat angles P-C4'-P energy: -3.899 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -196.065610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.065610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.065610 (E_RNA) where: Base-Base interactions energy: -128.069 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.163 local terms energy: -67.833807 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -185.159156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.159156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.159156 (E_RNA) where: Base-Base interactions energy: -126.263 where: short stacking energy: -48.646 Base-Backbone interact. energy: 0.023 local terms energy: -58.919031 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -164.508872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.508872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.508872 (E_RNA) where: Base-Base interactions energy: -104.940 where: short stacking energy: -60.072 Base-Backbone interact. energy: -0.167 local terms energy: -59.402064 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -159.308174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.308174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.308174 (E_RNA) where: Base-Base interactions energy: -100.702 where: short stacking energy: -48.414 Base-Backbone interact. energy: -0.106 local terms energy: -58.500023 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -156.380349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.380349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.380349 (E_RNA) where: Base-Base interactions energy: -101.277 where: short stacking energy: -49.322 Base-Backbone interact. energy: -0.095 local terms energy: -55.008612 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -165.201552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.201552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.201552 (E_RNA) where: Base-Base interactions energy: -109.849 where: short stacking energy: -42.023 Base-Backbone interact. energy: 0.137 local terms energy: -55.489707 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -80.205240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.205240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.205240 (E_RNA) where: Base-Base interactions energy: -30.267 where: short stacking energy: -20.896 Base-Backbone interact. energy: -0.050 local terms energy: -49.888189 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -75.123647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.123647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.123647 (E_RNA) where: Base-Base interactions energy: -31.686 where: short stacking energy: -25.851 Base-Backbone interact. energy: -0.232 local terms energy: -43.205753 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -75.921128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.921128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.921128 (E_RNA) where: Base-Base interactions energy: -39.483 where: short stacking energy: -19.806 Base-Backbone interact. energy: -0.315 local terms energy: -36.123397 where: bonds (distance) C4'-P energy: -7.350 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: 3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -67.903655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.903655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.903655 (E_RNA) where: Base-Base interactions energy: -29.841 where: short stacking energy: -19.959 Base-Backbone interact. energy: -0.587 local terms energy: -37.476157 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -3.036 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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -186.285567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.285567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.285567 (E_RNA) where: Base-Base interactions energy: -126.956 where: short stacking energy: -39.177 Base-Backbone interact. energy: -0.435 local terms energy: -58.894353 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -180.540301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.540301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.540301 (E_RNA) where: Base-Base interactions energy: -121.332 where: short stacking energy: -44.579 Base-Backbone interact. energy: -0.427 local terms energy: -58.781181 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -178.140630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.140630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.140630 (E_RNA) where: Base-Base interactions energy: -106.691 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.012 local terms energy: -71.437350 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -153.104653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.104653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.104653 (E_RNA) where: Base-Base interactions energy: -101.917 where: short stacking energy: -55.260 Base-Backbone interact. energy: -0.005 local terms energy: -51.182753 where: bonds (distance) C4'-P energy: -5.160 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -160.666565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.666565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.666565 (E_RNA) where: Base-Base interactions energy: -109.246 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.076 local terms energy: -51.344045 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -7.769 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -143.089926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.089926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.089926 (E_RNA) where: Base-Base interactions energy: -86.273 where: short stacking energy: -47.631 Base-Backbone interact. energy: -0.868 local terms energy: -55.949574 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -7.970 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -84.155066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155066 (E_RNA) where: Base-Base interactions energy: -32.716 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.111 local terms energy: -51.327833 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -5.951 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -81.577842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.577842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.577842 (E_RNA) where: Base-Base interactions energy: -30.664 where: short stacking energy: -29.348 Base-Backbone interact. energy: 0.455 local terms energy: -51.369190 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -7.738 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -74.894615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.894615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.894615 (E_RNA) where: Base-Base interactions energy: -31.677 where: short stacking energy: -29.926 Base-Backbone interact. energy: 0.113 local terms energy: -43.330174 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -66.405968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.405968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.405968 (E_RNA) where: Base-Base interactions energy: -19.950 where: short stacking energy: -19.950 Base-Backbone interact. energy: -0.218 local terms energy: -46.238154 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -9.988 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -197.924915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.924915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.924915 (E_RNA) where: Base-Base interactions energy: -136.707 where: short stacking energy: -45.201 Base-Backbone interact. energy: -0.369 local terms energy: -60.849354 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -8.578 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: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -180.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.000599 (E_RNA) where: Base-Base interactions energy: -116.309 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.122 local terms energy: -63.569346 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -5.973 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -181.016831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.016831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.016831 (E_RNA) where: Base-Base interactions energy: -122.939 where: short stacking energy: -51.587 Base-Backbone interact. energy: 0.352 local terms energy: -58.429516 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -165.578831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.578831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.578831 (E_RNA) where: Base-Base interactions energy: -96.010 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.016 local terms energy: -69.552754 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -167.542631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.542631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.542631 (E_RNA) where: Base-Base interactions energy: -115.219 where: short stacking energy: -54.815 Base-Backbone interact. energy: -0.123 local terms energy: -52.200583 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -7.821 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -12.745 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -93.928779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.928779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.928779 (E_RNA) where: Base-Base interactions energy: -46.392 where: short stacking energy: -21.806 Base-Backbone interact. energy: -0.048 local terms energy: -47.488918 where: bonds (distance) C4'-P energy: -9.126 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -101.182434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.182434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.182434 (E_RNA) where: Base-Base interactions energy: -50.777 where: short stacking energy: -23.067 Base-Backbone interact. energy: -0.035 local terms energy: -50.370942 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -5.196 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -79.806549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.806549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.806549 (E_RNA) where: Base-Base interactions energy: -34.416 where: short stacking energy: -32.011 Base-Backbone interact. energy: -0.109 local terms energy: -45.281404 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -9.260 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -74.055923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.055923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.055923 (E_RNA) where: Base-Base interactions energy: -32.643 where: short stacking energy: -13.744 Base-Backbone interact. energy: 1.793 local terms energy: -43.205657 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -64.618915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.618915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.618915 (E_RNA) where: Base-Base interactions energy: -19.156 where: short stacking energy: -12.073 Base-Backbone interact. energy: -0.286 local terms energy: -45.176780 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -10.147 flat angles P-C4'-P energy: -7.745 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -193.861776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.861776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.861776 (E_RNA) where: Base-Base interactions energy: -129.098 where: short stacking energy: -52.186 Base-Backbone interact. energy: -0.345 local terms energy: -64.419479 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -9.127 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: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -171.143996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.143996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.143996 (E_RNA) where: Base-Base interactions energy: -104.949 where: short stacking energy: -52.521 Base-Backbone interact. energy: -0.014 local terms energy: -66.180397 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -175.038696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.038696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.038696 (E_RNA) where: Base-Base interactions energy: -116.653 where: short stacking energy: -44.571 Base-Backbone interact. energy: -0.384 local terms energy: -58.002191 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -165.291999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.291999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.291999 (E_RNA) where: Base-Base interactions energy: -101.430 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.376 local terms energy: -63.485922 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -165.440597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440597 (E_RNA) where: Base-Base interactions energy: -106.489 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.325 local terms energy: -58.626861 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -105.016211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.016211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.016211 (E_RNA) where: Base-Base interactions energy: -45.716 where: short stacking energy: -45.536 Base-Backbone interact. energy: -0.001 local terms energy: -59.299586 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -82.329463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.329463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.329463 (E_RNA) where: Base-Base interactions energy: -31.369 where: short stacking energy: -31.369 Base-Backbone interact. energy: -0.055 local terms energy: -50.905434 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -78.292136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.292136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.292136 (E_RNA) where: Base-Base interactions energy: -28.484 where: short stacking energy: -24.441 Base-Backbone interact. energy: -0.037 local terms energy: -49.771738 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -6.005 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -71.577416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.577416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.577416 (E_RNA) where: Base-Base interactions energy: -33.569 where: short stacking energy: -27.850 Base-Backbone interact. energy: 1.033 local terms energy: -39.041134 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -66.746712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.746712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.746712 (E_RNA) where: Base-Base interactions energy: -23.938 where: short stacking energy: -12.910 Base-Backbone interact. energy: -0.232 local terms energy: -42.577244 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: 1.330 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -191.284756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.284756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.284756 (E_RNA) where: Base-Base interactions energy: -130.667 where: short stacking energy: -50.486 Base-Backbone interact. energy: -1.013 local terms energy: -59.604734 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -165.223785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.223785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.223785 (E_RNA) where: Base-Base interactions energy: -113.657 where: short stacking energy: -43.683 Base-Backbone interact. energy: -0.389 local terms energy: -51.178366 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -162.119785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.119785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.119785 (E_RNA) where: Base-Base interactions energy: -100.210 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.253 local terms energy: -61.656390 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.618 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -162.455822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.455822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.455822 (E_RNA) where: Base-Base interactions energy: -99.097 where: short stacking energy: -48.239 Base-Backbone interact. energy: -0.294 local terms energy: -63.064419 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -148.601119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.601119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.601119 (E_RNA) where: Base-Base interactions energy: -90.525 where: short stacking energy: -51.838 Base-Backbone interact. energy: -0.058 local terms energy: -58.017758 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -97.118744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.118744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.118744 (E_RNA) where: Base-Base interactions energy: -46.965 where: short stacking energy: -35.554 Base-Backbone interact. energy: 0.678 local terms energy: -50.831406 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -7.187 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -98.019924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.019924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.019924 (E_RNA) where: Base-Base interactions energy: -46.765 where: short stacking energy: -32.388 Base-Backbone interact. energy: -0.150 local terms energy: -51.104774 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -79.784258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.784258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.784258 (E_RNA) where: Base-Base interactions energy: -29.406 where: short stacking energy: -29.406 Base-Backbone interact. energy: 0.560 local terms energy: -50.939023 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -69.455326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.455326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.455326 (E_RNA) where: Base-Base interactions energy: -26.871 where: short stacking energy: -24.261 Base-Backbone interact. energy: -0.104 local terms energy: -42.480146 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -2.828 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -66.943096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.943096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.943096 (E_RNA) where: Base-Base interactions energy: -25.285 where: short stacking energy: -19.892 Base-Backbone interact. energy: -0.161 local terms energy: -41.497795 where: bonds (distance) C4'-P energy: -8.850 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: 1.520 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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -182.361719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.361719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.361719 (E_RNA) where: Base-Base interactions energy: -123.878 where: short stacking energy: -45.890 Base-Backbone interact. energy: -0.379 local terms energy: -58.104190 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -12.176 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: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -185.051933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.051933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.051933 (E_RNA) where: Base-Base interactions energy: -124.838 where: short stacking energy: -48.947 Base-Backbone interact. energy: -0.365 local terms energy: -59.849453 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -9.912 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: 182 Temperature: 1.000000 Total energy: -180.866010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.866010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.866010 (E_RNA) where: Base-Base interactions energy: -110.074 where: short stacking energy: -64.964 Base-Backbone interact. energy: -0.377 local terms energy: -70.415258 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -153.435753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.435753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.435753 (E_RNA) where: Base-Base interactions energy: -94.129 where: short stacking energy: -39.766 Base-Backbone interact. energy: -0.073 local terms energy: -59.233722 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -150.866026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.866026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.866026 (E_RNA) where: Base-Base interactions energy: -86.608 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.379 local terms energy: -63.878305 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -14.172 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -85.500119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.500119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.500119 (E_RNA) where: Base-Base interactions energy: -37.810 where: short stacking energy: -24.618 Base-Backbone interact. energy: 1.272 local terms energy: -48.962298 where: bonds (distance) C4'-P energy: -8.663 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -84.880115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.880115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.880115 (E_RNA) where: Base-Base interactions energy: -46.159 where: short stacking energy: -28.488 Base-Backbone interact. energy: -0.077 local terms energy: -38.644021 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -1.205 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: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -91.196884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.196884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.196884 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -35.868 Base-Backbone interact. energy: -0.000 local terms energy: -55.329011 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -10.534 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -71.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.746147 (E_RNA) where: Base-Base interactions energy: -25.685 where: short stacking energy: -22.406 Base-Backbone interact. energy: -0.226 local terms energy: -45.835304 where: bonds (distance) C4'-P energy: -8.933 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -70.527413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.527413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.527413 (E_RNA) where: Base-Base interactions energy: -25.045 where: short stacking energy: -25.045 Base-Backbone interact. energy: -0.010 local terms energy: -45.473130 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -7.007 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -179.022006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.022006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.022006 (E_RNA) where: Base-Base interactions energy: -120.813 where: short stacking energy: -39.154 Base-Backbone interact. energy: -0.408 local terms energy: -57.801129 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -177.410154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.410154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.410154 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -67.246 Base-Backbone interact. energy: -0.005 local terms energy: -60.511528 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -160.312348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.312348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.312348 (E_RNA) where: Base-Base interactions energy: -96.023 where: short stacking energy: -45.216 Base-Backbone interact. energy: -0.076 local terms energy: -64.213599 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -9.304 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: -172.752646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.752646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.752646 (E_RNA) where: Base-Base interactions energy: -112.006 where: short stacking energy: -56.891 Base-Backbone interact. energy: -0.121 local terms energy: -60.625724 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -16.964 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: 183 Temperature: 1.100000 Total energy: -144.894041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.894041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.894041 (E_RNA) where: Base-Base interactions energy: -84.350 where: short stacking energy: -43.516 Base-Backbone interact. energy: -0.011 local terms energy: -60.533193 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -10.096 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -84.864101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.864101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.864101 (E_RNA) where: Base-Base interactions energy: -46.234 where: short stacking energy: -34.908 Base-Backbone interact. energy: 1.416 local terms energy: -40.046950 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -2.455 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -77.632622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.632622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.632622 (E_RNA) where: Base-Base interactions energy: -29.960 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.008 local terms energy: -47.664730 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -7.297 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -80.241101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.241101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.241101 (E_RNA) where: Base-Base interactions energy: -29.803 where: short stacking energy: -29.282 Base-Backbone interact. energy: 0.696 local terms energy: -51.134418 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -80.328962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.328962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.328962 (E_RNA) where: Base-Base interactions energy: -33.672 where: short stacking energy: -32.790 Base-Backbone interact. energy: -0.024 local terms energy: -46.632356 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -67.003808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.003808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.003808 (E_RNA) where: Base-Base interactions energy: -26.871 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.206 local terms energy: -39.926641 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: 1.125 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -187.664868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.664868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.664868 (E_RNA) where: Base-Base interactions energy: -129.723 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.654 local terms energy: -57.288635 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -166.490903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.490903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.490903 (E_RNA) where: Base-Base interactions energy: -97.454 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.470 local terms energy: -68.566855 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -164.647595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.647595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.647595 (E_RNA) where: Base-Base interactions energy: -101.925 where: short stacking energy: -61.002 Base-Backbone interact. energy: -0.127 local terms energy: -62.595478 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -17.349 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: 184 Temperature: 1.050000 Total energy: -167.078504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.078504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.078504 (E_RNA) where: Base-Base interactions energy: -103.755 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.006 local terms energy: -63.318018 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -18.733 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -149.600207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.600207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.600207 (E_RNA) where: Base-Base interactions energy: -85.619 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.195 local terms energy: -63.785930 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -82.064093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.064093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.064093 (E_RNA) where: Base-Base interactions energy: -28.632 where: short stacking energy: -25.589 Base-Backbone interact. energy: -0.246 local terms energy: -53.186443 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -84.577109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.577109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.577109 (E_RNA) where: Base-Base interactions energy: -29.669 where: short stacking energy: -29.669 Base-Backbone interact. energy: -0.059 local terms energy: -54.849309 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -76.878771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.878771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.878771 (E_RNA) where: Base-Base interactions energy: -34.651 where: short stacking energy: -32.586 Base-Backbone interact. energy: -0.155 local terms energy: -42.073143 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -2.898 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -65.711769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.711769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.711769 (E_RNA) where: Base-Base interactions energy: -25.326 where: short stacking energy: -24.342 Base-Backbone interact. energy: -0.164 local terms energy: -40.221885 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -6.121 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -75.735699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.735699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.735699 (E_RNA) where: Base-Base interactions energy: -31.137 where: short stacking energy: -31.137 Base-Backbone interact. energy: 0.424 local terms energy: -45.022562 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -3.456 flat angles P-C4'-P energy: -9.183 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -186.678350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.678350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.678350 (E_RNA) where: Base-Base interactions energy: -128.332 where: short stacking energy: -52.033 Base-Backbone interact. energy: -1.174 local terms energy: -57.172299 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -173.528360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.528360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.528360 (E_RNA) where: Base-Base interactions energy: -106.711 where: short stacking energy: -58.778 Base-Backbone interact. energy: -0.520 local terms energy: -66.297880 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -15.912 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -171.642380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.642380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.642380 (E_RNA) where: Base-Base interactions energy: -109.263 where: short stacking energy: -44.588 Base-Backbone interact. energy: -0.168 local terms energy: -62.210938 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -17.082 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -159.071491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.071491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.071491 (E_RNA) where: Base-Base interactions energy: -97.511 where: short stacking energy: -57.408 Base-Backbone interact. energy: -0.094 local terms energy: -61.466774 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -144.796999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.796999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.796999 (E_RNA) where: Base-Base interactions energy: -91.013 where: short stacking energy: -45.463 Base-Backbone interact. energy: 0.011 local terms energy: -53.794803 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -10.140 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -134.460033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.460033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.460033 (E_RNA) where: Base-Base interactions energy: -84.987 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.081 local terms energy: -49.391493 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -85.849134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.849134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.849134 (E_RNA) where: Base-Base interactions energy: -36.344 where: short stacking energy: -28.951 Base-Backbone interact. energy: 0.270 local terms energy: -49.774738 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -78.171859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.171859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.171859 (E_RNA) where: Base-Base interactions energy: -30.082 where: short stacking energy: -30.982 Base-Backbone interact. energy: -0.278 local terms energy: -47.811734 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -71.571226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.571226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.571226 (E_RNA) where: Base-Base interactions energy: -28.484 where: short stacking energy: -28.484 Base-Backbone interact. energy: -0.112 local terms energy: -42.975126 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -63.146552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.146552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.146552 (E_RNA) where: Base-Base interactions energy: -22.539 where: short stacking energy: -22.492 Base-Backbone interact. energy: -0.200 local terms energy: -40.407966 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -7.660 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -186.385319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.385319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.385319 (E_RNA) where: Base-Base interactions energy: -124.661 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.979 local terms energy: -60.746118 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -9.363 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -172.829825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.829825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.829825 (E_RNA) where: Base-Base interactions energy: -110.366 where: short stacking energy: -56.296 Base-Backbone interact. energy: -0.002 local terms energy: -62.462566 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -7.355 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -173.483225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.483225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.483225 (E_RNA) where: Base-Base interactions energy: -115.800 where: short stacking energy: -48.555 Base-Backbone interact. energy: -0.053 local terms energy: -57.630419 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -161.094663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094663 (E_RNA) where: Base-Base interactions energy: -100.946 where: short stacking energy: -54.029 Base-Backbone interact. energy: -0.048 local terms energy: -60.100715 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -150.731008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.731008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.731008 (E_RNA) where: Base-Base interactions energy: -91.850 where: short stacking energy: -40.184 Base-Backbone interact. energy: -0.104 local terms energy: -58.777553 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -146.182354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.182354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.182354 (E_RNA) where: Base-Base interactions energy: -86.402 where: short stacking energy: -42.059 Base-Backbone interact. energy: -0.173 local terms energy: -59.607567 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -95.369325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.369325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.369325 (E_RNA) where: Base-Base interactions energy: -42.788 where: short stacking energy: -35.274 Base-Backbone interact. energy: -0.156 local terms energy: -52.425465 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -87.241511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.241511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.241511 (E_RNA) where: Base-Base interactions energy: -32.731 where: short stacking energy: -32.731 Base-Backbone interact. energy: 1.413 local terms energy: -55.923517 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -6.048 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -75.723141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.723141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.723141 (E_RNA) where: Base-Base interactions energy: -33.082 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.066 local terms energy: -42.575075 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -9.247 flat angles C4'-P-C4' energy: -7.823 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -6.801 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -70.960994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.960994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.960994 (E_RNA) where: Base-Base interactions energy: -34.595 where: short stacking energy: -25.229 Base-Backbone interact. energy: 0.100 local terms energy: -36.466245 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -185.593499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.593499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.593499 (E_RNA) where: Base-Base interactions energy: -120.179 where: short stacking energy: -49.004 Base-Backbone interact. energy: -1.048 local terms energy: -64.366728 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -180.912238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.912238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.912238 (E_RNA) where: Base-Base interactions energy: -119.674 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.145 local terms energy: -61.092555 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -155.229187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.229187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.229187 (E_RNA) where: Base-Base interactions energy: -101.969 where: short stacking energy: -42.507 Base-Backbone interact. energy: 0.034 local terms energy: -53.293900 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -154.856278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.856278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.856278 (E_RNA) where: Base-Base interactions energy: -89.304 where: short stacking energy: -48.361 Base-Backbone interact. energy: -0.011 local terms energy: -65.541197 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -143.210104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.210104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.210104 (E_RNA) where: Base-Base interactions energy: -91.733 where: short stacking energy: -44.401 Base-Backbone interact. energy: 1.670 local terms energy: -53.147447 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -151.157326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.157326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.157326 (E_RNA) where: Base-Base interactions energy: -91.523 where: short stacking energy: -48.550 Base-Backbone interact. energy: -0.004 local terms energy: -59.630541 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -14.419 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -85.993094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.993094 (E_RNA) where: Base-Base interactions energy: -36.440 where: short stacking energy: -36.440 Base-Backbone interact. energy: -0.212 local terms energy: -49.340852 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -3.704 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -76.857304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.857304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.857304 (E_RNA) where: Base-Base interactions energy: -30.810 where: short stacking energy: -30.123 Base-Backbone interact. energy: -0.181 local terms energy: -45.867133 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -8.726 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: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -68.256607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.256607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.256607 (E_RNA) where: Base-Base interactions energy: -26.051 where: short stacking energy: -26.051 Base-Backbone interact. energy: -0.138 local terms energy: -42.066973 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -5.418 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -69.379645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.379645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.379645 (E_RNA) where: Base-Base interactions energy: -32.393 where: short stacking energy: -19.835 Base-Backbone interact. energy: -0.268 local terms energy: -36.718599 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -188.177644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.177644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.177644 (E_RNA) where: Base-Base interactions energy: -130.010 where: short stacking energy: -51.011 Base-Backbone interact. energy: -0.180 local terms energy: -57.987711 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -170.709791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.709791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.709791 (E_RNA) where: Base-Base interactions energy: -111.513 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.064 local terms energy: -59.132317 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -154.220695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.220695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.220695 (E_RNA) where: Base-Base interactions energy: -101.031 where: short stacking energy: -56.820 Base-Backbone interact. energy: -0.321 local terms energy: -52.868418 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -10.357 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -140.020596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.020596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.020596 (E_RNA) where: Base-Base interactions energy: -82.710 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.096 local terms energy: -57.214708 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -153.066094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.066094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.066094 (E_RNA) where: Base-Base interactions energy: -97.327 where: short stacking energy: -46.968 Base-Backbone interact. energy: -0.196 local terms energy: -55.543603 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -159.006780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.006780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.006780 (E_RNA) where: Base-Base interactions energy: -96.760 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.000 local terms energy: -62.246130 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -18.680 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: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -96.316944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.316944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.316944 (E_RNA) where: Base-Base interactions energy: -52.022 where: short stacking energy: -23.073 Base-Backbone interact. energy: -0.156 local terms energy: -44.139160 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -9.903 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: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -109.713000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.713000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.713000 (E_RNA) where: Base-Base interactions energy: -63.455 where: short stacking energy: -34.257 Base-Backbone interact. energy: 0.653 local terms energy: -46.911931 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -77.932919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.932919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.932919 (E_RNA) where: Base-Base interactions energy: -37.537 where: short stacking energy: -32.056 Base-Backbone interact. energy: -0.086 local terms energy: -40.310176 where: bonds (distance) C4'-P energy: -8.310 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -62.583395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.583395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.583395 (E_RNA) where: Base-Base interactions energy: -34.964 where: short stacking energy: -25.643 Base-Backbone interact. energy: 0.115 local terms energy: -27.734496 where: bonds (distance) C4'-P energy: -6.468 bonds (distance) P-C4' energy: -7.718 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -0.061 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -178.889844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.889844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.889844 (E_RNA) where: Base-Base interactions energy: -123.222 where: short stacking energy: -44.763 Base-Backbone interact. energy: -0.776 local terms energy: -54.891768 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -10.538 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -168.222942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.222942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.222942 (E_RNA) where: Base-Base interactions energy: -112.228 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.437 local terms energy: -55.557160 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -157.351341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.351341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.351341 (E_RNA) where: Base-Base interactions energy: -97.424 where: short stacking energy: -46.681 Base-Backbone interact. energy: -1.865 local terms energy: -58.061924 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -161.535833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.535833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.535833 (E_RNA) where: Base-Base interactions energy: -105.413 where: short stacking energy: -49.340 Base-Backbone interact. energy: -0.090 local terms energy: -56.033218 where: bonds (distance) C4'-P energy: -7.900 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -142.464065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.464065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.464065 (E_RNA) where: Base-Base interactions energy: -87.063 where: short stacking energy: -36.388 Base-Backbone interact. energy: 0.299 local terms energy: -55.699758 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -115.267496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.267496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.267496 (E_RNA) where: Base-Base interactions energy: -65.733 where: short stacking energy: -31.457 Base-Backbone interact. energy: -0.011 local terms energy: -49.523447 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -131.028114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.028114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.028114 (E_RNA) where: Base-Base interactions energy: -88.709 where: short stacking energy: -37.381 Base-Backbone interact. energy: -0.303 local terms energy: -42.015831 where: bonds (distance) C4'-P energy: -5.082 bonds (distance) P-C4' energy: -5.591 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -95.829972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.829972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.829972 (E_RNA) where: Base-Base interactions energy: -51.759 where: short stacking energy: -29.259 Base-Backbone interact. energy: -0.080 local terms energy: -43.990711 where: bonds (distance) C4'-P energy: -8.423 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -72.989342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.989342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.989342 (E_RNA) where: Base-Base interactions energy: -28.678 where: short stacking energy: -28.678 Base-Backbone interact. energy: 1.512 local terms energy: -45.822742 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -76.168035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.168035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.168035 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.082 local terms energy: -41.214882 where: bonds (distance) C4'-P energy: -8.465 bonds (distance) P-C4' energy: -7.545 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -6.621 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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -168.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.380777 (E_RNA) where: Base-Base interactions energy: -113.477 where: short stacking energy: -50.378 Base-Backbone interact. energy: -0.002 local terms energy: -54.901470 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -182.531481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.531481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.531481 (E_RNA) where: Base-Base interactions energy: -122.015 where: short stacking energy: -42.341 Base-Backbone interact. energy: -0.038 local terms energy: -60.478595 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -164.939376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.939376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.939376 (E_RNA) where: Base-Base interactions energy: -102.997 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.012 local terms energy: -61.929797 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -150.292007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.292007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.292007 (E_RNA) where: Base-Base interactions energy: -92.746 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.010 local terms energy: -57.536097 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -9.055 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -156.575656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.575656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.575656 (E_RNA) where: Base-Base interactions energy: -98.286 where: short stacking energy: -37.702 Base-Backbone interact. energy: -0.112 local terms energy: -58.178254 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -81.345657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.345657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.345657 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -34.603 Base-Backbone interact. energy: -0.097 local terms energy: -41.178298 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: 0.667 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -143.557136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.557136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.557136 (E_RNA) where: Base-Base interactions energy: -88.099 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.016 local terms energy: -55.441698 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -79.727616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.727616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.727616 (E_RNA) where: Base-Base interactions energy: -30.694 where: short stacking energy: -22.443 Base-Backbone interact. energy: -0.137 local terms energy: -48.896052 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -72.257809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.257809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.257809 (E_RNA) where: Base-Base interactions energy: -26.663 where: short stacking energy: -23.979 Base-Backbone interact. energy: 0.159 local terms energy: -45.753677 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -7.630 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -8.804 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -65.734446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.734446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.734446 (E_RNA) where: Base-Base interactions energy: -22.897 where: short stacking energy: -22.747 Base-Backbone interact. energy: -0.071 local terms energy: -42.766794 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -176.825810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.825810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.825810 (E_RNA) where: Base-Base interactions energy: -121.882 where: short stacking energy: -51.700 Base-Backbone interact. energy: -0.121 local terms energy: -54.823121 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -11.688 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -170.419980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.419980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.419980 (E_RNA) where: Base-Base interactions energy: -109.166 where: short stacking energy: -41.525 Base-Backbone interact. energy: -0.014 local terms energy: -61.240701 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -9.985 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -168.815577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.815577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.815577 (E_RNA) where: Base-Base interactions energy: -105.149 where: short stacking energy: -55.143 Base-Backbone interact. energy: -0.086 local terms energy: -63.581115 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -7.763 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -163.287296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.287296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.287296 (E_RNA) where: Base-Base interactions energy: -112.401 where: short stacking energy: -43.843 Base-Backbone interact. energy: -0.578 local terms energy: -50.308708 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -143.705297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.705297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.705297 (E_RNA) where: Base-Base interactions energy: -88.823 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.022 local terms energy: -54.860376 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -6.344 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -135.404752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.404752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.404752 (E_RNA) where: Base-Base interactions energy: -81.126 where: short stacking energy: -46.474 Base-Backbone interact. energy: -0.094 local terms energy: -54.184494 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -2.871 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -88.327272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.327272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.327272 (E_RNA) where: Base-Base interactions energy: -39.321 where: short stacking energy: -28.232 Base-Backbone interact. energy: -0.110 local terms energy: -48.896273 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -88.434564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.434564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.434564 (E_RNA) where: Base-Base interactions energy: -51.575 where: short stacking energy: -22.004 Base-Backbone interact. energy: 0.184 local terms energy: -37.043607 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -9.023 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -85.598722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.598722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.598722 (E_RNA) where: Base-Base interactions energy: -32.553 where: short stacking energy: -32.553 Base-Backbone interact. energy: -0.072 local terms energy: -52.974217 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -7.284 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -62.183246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.183246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.183246 (E_RNA) where: Base-Base interactions energy: -25.517 where: short stacking energy: -22.438 Base-Backbone interact. energy: -0.061 local terms energy: -36.605021 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -7.060 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -178.245739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.245739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.245739 (E_RNA) where: Base-Base interactions energy: -117.972 where: short stacking energy: -39.683 Base-Backbone interact. energy: -1.242 local terms energy: -59.031109 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -181.036204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.036204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.036204 (E_RNA) where: Base-Base interactions energy: -119.398 where: short stacking energy: -49.732 Base-Backbone interact. energy: -0.172 local terms energy: -61.466352 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -12.286 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -161.949515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.949515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.949515 (E_RNA) where: Base-Base interactions energy: -106.165 where: short stacking energy: -45.327 Base-Backbone interact. energy: -0.030 local terms energy: -55.754073 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -166.492069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.492069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.492069 (E_RNA) where: Base-Base interactions energy: -103.663 where: short stacking energy: -62.964 Base-Backbone interact. energy: -0.000 local terms energy: -62.828938 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -141.576224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.576224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.576224 (E_RNA) where: Base-Base interactions energy: -86.549 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.272 local terms energy: -54.754860 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -138.472221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.472221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.472221 (E_RNA) where: Base-Base interactions energy: -87.056 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.000 local terms energy: -51.415646 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -9.525 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -86.309571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.309571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.309571 (E_RNA) where: Base-Base interactions energy: -37.566 where: short stacking energy: -21.952 Base-Backbone interact. energy: -0.127 local terms energy: -48.616859 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -69.466271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.466271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.466271 (E_RNA) where: Base-Base interactions energy: -18.788 where: short stacking energy: -18.788 Base-Backbone interact. energy: -0.017 local terms energy: -50.660965 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -73.041431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.041431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.041431 (E_RNA) where: Base-Base interactions energy: -32.569 where: short stacking energy: -32.569 Base-Backbone interact. energy: 1.712 local terms energy: -42.183835 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -72.537848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.537848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.537848 (E_RNA) where: Base-Base interactions energy: -29.600 where: short stacking energy: -19.508 Base-Backbone interact. energy: -0.262 local terms energy: -42.675595 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: 3.284 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -185.088117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.088117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.088117 (E_RNA) where: Base-Base interactions energy: -119.494 where: short stacking energy: -48.380 Base-Backbone interact. energy: -0.060 local terms energy: -65.534197 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -12.326 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: 193 Temperature: 0.950000 Total energy: -177.032866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.032866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.032866 (E_RNA) where: Base-Base interactions energy: -118.640 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.474 local terms energy: -57.919376 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -8.615 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -159.891976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.891976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.891976 (E_RNA) where: Base-Base interactions energy: -106.240 where: short stacking energy: -40.681 Base-Backbone interact. energy: -0.673 local terms energy: -52.978909 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -171.263445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.263445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.263445 (E_RNA) where: Base-Base interactions energy: -108.932 where: short stacking energy: -52.635 Base-Backbone interact. energy: 0.489 local terms energy: -62.820434 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -15.160 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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -152.920642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.920642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.920642 (E_RNA) where: Base-Base interactions energy: -93.093 where: short stacking energy: -45.223 Base-Backbone interact. energy: -0.077 local terms energy: -59.751305 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -12.131 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -142.480616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.480616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.480616 (E_RNA) where: Base-Base interactions energy: -85.572 where: short stacking energy: -48.805 Base-Backbone interact. energy: -0.063 local terms energy: -56.846164 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -71.969366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.969366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.969366 (E_RNA) where: Base-Base interactions energy: -26.549 where: short stacking energy: -25.111 Base-Backbone interact. energy: -0.087 local terms energy: -45.332949 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -3.989 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -74.139278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.139278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.139278 (E_RNA) where: Base-Base interactions energy: -27.683 where: short stacking energy: -25.380 Base-Backbone interact. energy: -0.105 local terms energy: -46.351186 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -78.886198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.886198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.886198 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -32.644 Base-Backbone interact. energy: -0.032 local terms energy: -42.392873 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -62.813204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.813204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.813204 (E_RNA) where: Base-Base interactions energy: -18.312 where: short stacking energy: -19.012 Base-Backbone interact. energy: -0.180 local terms energy: -44.320992 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -185.398298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.398298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.398298 (E_RNA) where: Base-Base interactions energy: -126.880 where: short stacking energy: -46.110 Base-Backbone interact. energy: -1.523 local terms energy: -56.995083 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -10.036 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -164.639114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.639114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.639114 (E_RNA) where: Base-Base interactions energy: -111.504 where: short stacking energy: -41.154 Base-Backbone interact. energy: -0.104 local terms energy: -53.030583 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -4.854 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -166.101113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.101113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.101113 (E_RNA) where: Base-Base interactions energy: -107.607 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.350 local terms energy: -58.143304 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -8.043 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -14.997 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: 194 Temperature: 1.050000 Total energy: -156.477119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.477119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.477119 (E_RNA) where: Base-Base interactions energy: -98.459 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.108 local terms energy: -57.909445 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -140.867902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.867902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.867902 (E_RNA) where: Base-Base interactions energy: -91.321 where: short stacking energy: -30.187 Base-Backbone interact. energy: -0.188 local terms energy: -49.359489 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -142.190082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.190082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.190082 (E_RNA) where: Base-Base interactions energy: -91.183 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.976 local terms energy: -50.031106 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -5.391 flat angles P-C4'-P energy: -9.107 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -81.775066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.775066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.775066 (E_RNA) where: Base-Base interactions energy: -29.482 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.060 local terms energy: -52.233332 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -69.922767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.922767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.922767 (E_RNA) where: Base-Base interactions energy: -29.176 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.300 local terms energy: -40.446918 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -71.256562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.256562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.256562 (E_RNA) where: Base-Base interactions energy: -28.836 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.048 local terms energy: -42.372821 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -1.655 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -63.527427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.527427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.527427 (E_RNA) where: Base-Base interactions energy: -23.340 where: short stacking energy: -15.429 Base-Backbone interact. energy: -0.254 local terms energy: -39.933422 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: 3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -185.189872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.189872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.189872 (E_RNA) where: Base-Base interactions energy: -132.007 where: short stacking energy: -47.816 Base-Backbone interact. energy: 1.772 local terms energy: -54.955234 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -9.102 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: 195 Temperature: 0.950000 Total energy: -169.603429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.603429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.603429 (E_RNA) where: Base-Base interactions energy: -110.132 where: short stacking energy: -52.916 Base-Backbone interact. energy: -0.034 local terms energy: -59.437584 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -15.075 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -148.243776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.243776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.243776 (E_RNA) where: Base-Base interactions energy: -94.164 where: short stacking energy: -40.105 Base-Backbone interact. energy: -0.760 local terms energy: -53.319905 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -10.387 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -149.106530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.106530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.106530 (E_RNA) where: Base-Base interactions energy: -89.351 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.005 local terms energy: -59.750468 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -150.701341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.701341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.701341 (E_RNA) where: Base-Base interactions energy: -93.051 where: short stacking energy: -51.426 Base-Backbone interact. energy: -0.001 local terms energy: -57.649230 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -143.647327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.647327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.647327 (E_RNA) where: Base-Base interactions energy: -96.801 where: short stacking energy: -54.101 Base-Backbone interact. energy: -0.582 local terms energy: -46.264199 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -10.068 flat angles P-C4'-P energy: 1.583 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -74.025260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.025260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.025260 (E_RNA) where: Base-Base interactions energy: -35.530 where: short stacking energy: -24.529 Base-Backbone interact. energy: -0.198 local terms energy: -38.297236 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -9.047 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -68.645516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.645516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.645516 (E_RNA) where: Base-Base interactions energy: -36.641 where: short stacking energy: -21.799 Base-Backbone interact. energy: -0.065 local terms energy: -31.940014 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -5.172 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -79.300099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.300099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.300099 (E_RNA) where: Base-Base interactions energy: -26.905 where: short stacking energy: -26.905 Base-Backbone interact. energy: -0.154 local terms energy: -52.241136 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -7.882 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: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -64.063355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.063355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.063355 (E_RNA) where: Base-Base interactions energy: -23.949 where: short stacking energy: -20.019 Base-Backbone interact. energy: -0.512 local terms energy: -39.602820 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -6.719 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -2.849 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -188.329186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.329186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.329186 (E_RNA) where: Base-Base interactions energy: -130.539 where: short stacking energy: -38.596 Base-Backbone interact. energy: -0.869 local terms energy: -56.921207 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -7.785 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -158.905153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.905153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.905153 (E_RNA) where: Base-Base interactions energy: -98.221 where: short stacking energy: -53.291 Base-Backbone interact. energy: -0.178 local terms energy: -60.505623 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -151.078116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.078116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.078116 (E_RNA) where: Base-Base interactions energy: -92.581 where: short stacking energy: -53.502 Base-Backbone interact. energy: -0.295 local terms energy: -58.201511 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -6.940 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -148.410832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.410832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.410832 (E_RNA) where: Base-Base interactions energy: -90.663 where: short stacking energy: -47.015 Base-Backbone interact. energy: -0.079 local terms energy: -57.668598 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -12.844 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -130.182739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.182739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.182739 (E_RNA) where: Base-Base interactions energy: -79.087 where: short stacking energy: -40.324 Base-Backbone interact. energy: -0.454 local terms energy: -50.641659 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -155.666663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.666663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.666663 (E_RNA) where: Base-Base interactions energy: -102.599 where: short stacking energy: -61.159 Base-Backbone interact. energy: -0.242 local terms energy: -52.826245 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -96.856349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.856349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.856349 (E_RNA) where: Base-Base interactions energy: -50.460 where: short stacking energy: -42.683 Base-Backbone interact. energy: -0.364 local terms energy: -46.032405 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -8.024 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -75.377555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.377555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.377555 (E_RNA) where: Base-Base interactions energy: -32.976 where: short stacking energy: -22.765 Base-Backbone interact. energy: 1.627 local terms energy: -44.028369 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -71.414732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.414732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.414732 (E_RNA) where: Base-Base interactions energy: -30.016 where: short stacking energy: -30.016 Base-Backbone interact. energy: -0.102 local terms energy: -41.296159 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -11.161 flat angles C4'-P-C4' energy: -5.295 flat angles P-C4'-P energy: -6.552 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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -79.261882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.261882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.261882 (E_RNA) where: Base-Base interactions energy: -27.785 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.026 local terms energy: -51.450474 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -10.476 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -188.951373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.951373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.951373 (E_RNA) where: Base-Base interactions energy: -131.051 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.993 local terms energy: -56.907448 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -6.919 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: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -165.361348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.361348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.361348 (E_RNA) where: Base-Base interactions energy: -100.651 where: short stacking energy: -56.063 Base-Backbone interact. energy: -0.046 local terms energy: -64.664662 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -12.478 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: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -167.224865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.224865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.224865 (E_RNA) where: Base-Base interactions energy: -104.175 where: short stacking energy: -41.851 Base-Backbone interact. energy: -0.022 local terms energy: -63.027271 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -10.432 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -157.701388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.701388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.701388 (E_RNA) where: Base-Base interactions energy: -103.008 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.095 local terms energy: -54.598263 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -128.753215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.753215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.753215 (E_RNA) where: Base-Base interactions energy: -75.152 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.658 local terms energy: -52.943106 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -153.191699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.191699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.191699 (E_RNA) where: Base-Base interactions energy: -93.103 where: short stacking energy: -52.575 Base-Backbone interact. energy: -0.686 local terms energy: -59.402963 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -133.099249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.099249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.099249 (E_RNA) where: Base-Base interactions energy: -78.925 where: short stacking energy: -43.313 Base-Backbone interact. energy: -0.118 local terms energy: -54.055757 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -10.802 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -79.677363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.677363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.677363 (E_RNA) where: Base-Base interactions energy: -31.132 where: short stacking energy: -31.132 Base-Backbone interact. energy: -0.013 local terms energy: -48.532306 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -68.305648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.305648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.305648 (E_RNA) where: Base-Base interactions energy: -24.496 where: short stacking energy: -20.123 Base-Backbone interact. energy: -0.434 local terms energy: -43.375964 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -64.471325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.471325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.471325 (E_RNA) where: Base-Base interactions energy: -29.084 where: short stacking energy: -19.119 Base-Backbone interact. energy: -0.116 local terms energy: -35.271320 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -8.974 flat angles P-C4'-P energy: -2.632 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -193.798467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.798467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.798467 (E_RNA) where: Base-Base interactions energy: -135.671 where: short stacking energy: -46.084 Base-Backbone interact. energy: 0.814 local terms energy: -58.940879 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -170.545544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.545544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.545544 (E_RNA) where: Base-Base interactions energy: -107.882 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.001 local terms energy: -62.663260 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -7.344 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -154.584285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.584285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.584285 (E_RNA) where: Base-Base interactions energy: -96.096 where: short stacking energy: -51.229 Base-Backbone interact. energy: -0.210 local terms energy: -58.278595 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -10.723 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -163.477028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.477028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.477028 (E_RNA) where: Base-Base interactions energy: -101.899 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.190 local terms energy: -61.388189 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -142.229457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.229457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.229457 (E_RNA) where: Base-Base interactions energy: -93.963 where: short stacking energy: -48.290 Base-Backbone interact. energy: 0.021 local terms energy: -48.287692 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -156.818404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.818404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.818404 (E_RNA) where: Base-Base interactions energy: -108.232 where: short stacking energy: -38.798 Base-Backbone interact. energy: -0.167 local terms energy: -48.419272 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -9.378 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -136.477342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.477342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.477342 (E_RNA) where: Base-Base interactions energy: -85.144 where: short stacking energy: -35.342 Base-Backbone interact. energy: -0.107 local terms energy: -51.226676 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -77.473649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.473649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.473649 (E_RNA) where: Base-Base interactions energy: -33.078 where: short stacking energy: -22.054 Base-Backbone interact. energy: -0.006 local terms energy: -44.389840 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -68.480604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.480604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.480604 (E_RNA) where: Base-Base interactions energy: -23.892 where: short stacking energy: -23.892 Base-Backbone interact. energy: -0.427 local terms energy: -44.162275 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -11.422 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -65.689985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.689985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.689985 (E_RNA) where: Base-Base interactions energy: -25.860 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.098 local terms energy: -39.732666 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -4.216 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -189.637945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.637945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.637945 (E_RNA) where: Base-Base interactions energy: -132.798 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.168 local terms energy: -56.671172 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -8.560 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -169.403210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.403210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.403210 (E_RNA) where: Base-Base interactions energy: -106.622 where: short stacking energy: -52.435 Base-Backbone interact. energy: -0.036 local terms energy: -62.745413 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -14.389 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -160.032455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.032455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.032455 (E_RNA) where: Base-Base interactions energy: -96.688 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.281 local terms energy: -63.063668 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -153.877902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.877902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.877902 (E_RNA) where: Base-Base interactions energy: -98.963 where: short stacking energy: -55.528 Base-Backbone interact. energy: 0.314 local terms energy: -55.228966 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -16.630 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -153.683019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.683019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.683019 (E_RNA) where: Base-Base interactions energy: -95.484 where: short stacking energy: -42.438 Base-Backbone interact. energy: -0.315 local terms energy: -57.883341 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -8.247 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -146.730336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.730336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.730336 (E_RNA) where: Base-Base interactions energy: -96.330 where: short stacking energy: -47.683 Base-Backbone interact. energy: -0.218 local terms energy: -50.182735 where: bonds (distance) C4'-P energy: -8.505 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -143.357088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.357088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.357088 (E_RNA) where: Base-Base interactions energy: -94.639 where: short stacking energy: -36.428 Base-Backbone interact. energy: -0.756 local terms energy: -47.962259 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -5.568 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -74.152140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.152140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.152140 (E_RNA) where: Base-Base interactions energy: -33.256 where: short stacking energy: -33.256 Base-Backbone interact. energy: -0.058 local terms energy: -40.838581 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -10.213 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -5.746 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -75.373215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.373215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.373215 (E_RNA) where: Base-Base interactions energy: -34.866 where: short stacking energy: -20.028 Base-Backbone interact. energy: 0.420 local terms energy: -40.926960 where: bonds (distance) C4'-P energy: -8.930 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -67.737249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.737249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.737249 (E_RNA) where: Base-Base interactions energy: -25.716 where: short stacking energy: -17.713 Base-Backbone interact. energy: -0.335 local terms energy: -41.685825 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -189.825854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.825854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.825854 (E_RNA) where: Base-Base interactions energy: -129.263 where: short stacking energy: -48.515 Base-Backbone interact. energy: 0.412 local terms energy: -60.974236 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -177.192329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.192329 (E_RNA) where: Base-Base interactions energy: -113.579 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.049 local terms energy: -63.564455 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -7.562 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: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -165.625859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.625859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.625859 (E_RNA) where: Base-Base interactions energy: -96.823 where: short stacking energy: -58.998 Base-Backbone interact. energy: -0.285 local terms energy: -68.518261 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -16.349 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -164.554747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.554747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.554747 (E_RNA) where: Base-Base interactions energy: -103.992 where: short stacking energy: -63.835 Base-Backbone interact. energy: -0.248 local terms energy: -60.314209 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -153.183525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183525 (E_RNA) where: Base-Base interactions energy: -92.500 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.048 local terms energy: -60.635652 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -143.269336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.269336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.269336 (E_RNA) where: Base-Base interactions energy: -92.660 where: short stacking energy: -41.933 Base-Backbone interact. energy: -0.068 local terms energy: -50.541044 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -12.131 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -89.691915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.691915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.691915 (E_RNA) where: Base-Base interactions energy: -34.044 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.002 local terms energy: -55.646323 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -78.781387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.781387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.781387 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -24.042 Base-Backbone interact. energy: -0.009 local terms energy: -40.560375 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -5.513 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -72.397955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.397955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.397955 (E_RNA) where: Base-Base interactions energy: -24.293 where: short stacking energy: -23.642 Base-Backbone interact. energy: -0.156 local terms energy: -47.948354 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -68.154087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.154087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.154087 (E_RNA) where: Base-Base interactions energy: -21.705 where: short stacking energy: -21.564 Base-Backbone interact. energy: -0.032 local terms energy: -46.416600 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -189.098362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.098362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.098362 (E_RNA) where: Base-Base interactions energy: -127.443 where: short stacking energy: -44.818 Base-Backbone interact. energy: -0.985 local terms energy: -60.670280 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -10.983 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: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -167.306767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.306767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.306767 (E_RNA) where: Base-Base interactions energy: -102.036 where: short stacking energy: -56.301 Base-Backbone interact. energy: -0.694 local terms energy: -64.576707 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -16.761 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -161.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.493096 (E_RNA) where: Base-Base interactions energy: -102.587 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.495 local terms energy: -58.411715 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -9.182 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -15.783 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: 201 Temperature: 1.050000 Total energy: -147.689988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.689988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.689988 (E_RNA) where: Base-Base interactions energy: -91.682 where: short stacking energy: -46.240 Base-Backbone interact. energy: -0.002 local terms energy: -56.006208 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -5.028 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -162.507392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.507392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.507392 (E_RNA) where: Base-Base interactions energy: -102.275 where: short stacking energy: -42.096 Base-Backbone interact. energy: 0.186 local terms energy: -60.418336 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -99.000173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.000173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.000173 (E_RNA) where: Base-Base interactions energy: -58.239 where: short stacking energy: -32.494 Base-Backbone interact. energy: -0.358 local terms energy: -40.403700 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -148.261405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.261405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.261405 (E_RNA) where: Base-Base interactions energy: -96.517 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.248 local terms energy: -51.495650 where: bonds (distance) C4'-P energy: -6.948 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -74.192051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.192051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.192051 (E_RNA) where: Base-Base interactions energy: -27.784 where: short stacking energy: -23.948 Base-Backbone interact. energy: -0.647 local terms energy: -45.761177 where: bonds (distance) C4'-P energy: -9.142 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -5.174 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -69.571607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.571607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.571607 (E_RNA) where: Base-Base interactions energy: -29.834 where: short stacking energy: -20.835 Base-Backbone interact. energy: 1.002 local terms energy: -40.739360 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -6.289 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: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -71.001401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.001401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.001401 (E_RNA) where: Base-Base interactions energy: -35.604 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.262 local terms energy: -35.135114 where: bonds (distance) C4'-P energy: -3.435 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -187.129603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.129603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.129603 (E_RNA) where: Base-Base interactions energy: -136.302 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.642 local terms energy: -50.186264 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -10.429 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -170.567564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.567564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.567564 (E_RNA) where: Base-Base interactions energy: -105.651 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.017 local terms energy: -64.899407 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -151.945386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.945386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.945386 (E_RNA) where: Base-Base interactions energy: -87.340 where: short stacking energy: -48.005 Base-Backbone interact. energy: -0.051 local terms energy: -64.554930 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -12.940 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: 202 Temperature: 1.050000 Total energy: -157.336885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.336885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.336885 (E_RNA) where: Base-Base interactions energy: -94.906 where: short stacking energy: -51.844 Base-Backbone interact. energy: -0.005 local terms energy: -62.425686 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -14.693 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -133.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.046147 (E_RNA) where: Base-Base interactions energy: -84.141 where: short stacking energy: -48.576 Base-Backbone interact. energy: 1.359 local terms energy: -50.264274 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -155.381346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.381346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.381346 (E_RNA) where: Base-Base interactions energy: -99.027 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.082 local terms energy: -56.272357 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -140.208732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.208732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.208732 (E_RNA) where: Base-Base interactions energy: -81.412 where: short stacking energy: -35.595 Base-Backbone interact. energy: -0.271 local terms energy: -58.525549 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -10.969 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -72.414446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.414446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.414446 (E_RNA) where: Base-Base interactions energy: -24.019 where: short stacking energy: -24.019 Base-Backbone interact. energy: -0.130 local terms energy: -48.265362 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -83.406066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.406066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.406066 (E_RNA) where: Base-Base interactions energy: -47.816 where: short stacking energy: -28.871 Base-Backbone interact. energy: 0.112 local terms energy: -35.702695 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -5.876 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -69.255084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.255084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.255084 (E_RNA) where: Base-Base interactions energy: -25.782 where: short stacking energy: -20.470 Base-Backbone interact. energy: -0.143 local terms energy: -43.329625 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: 3.693 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -193.889123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.889123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.889123 (E_RNA) where: Base-Base interactions energy: -130.007 where: short stacking energy: -49.507 Base-Backbone interact. energy: 0.070 local terms energy: -63.952730 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -162.677433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.677433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.677433 (E_RNA) where: Base-Base interactions energy: -106.041 where: short stacking energy: -64.119 Base-Backbone interact. energy: -0.012 local terms energy: -56.624077 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -5.689 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -152.777433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.777433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.777433 (E_RNA) where: Base-Base interactions energy: -95.609 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.028 local terms energy: -57.140064 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -175.372862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.372862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.372862 (E_RNA) where: Base-Base interactions energy: -112.170 where: short stacking energy: -45.675 Base-Backbone interact. energy: -0.191 local terms energy: -63.011434 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -9.803 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -139.228352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.228352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.228352 (E_RNA) where: Base-Base interactions energy: -83.386 where: short stacking energy: -45.059 Base-Backbone interact. energy: -0.259 local terms energy: -55.583306 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -7.263 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -148.802244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.802244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.802244 (E_RNA) where: Base-Base interactions energy: -90.679 where: short stacking energy: -44.605 Base-Backbone interact. energy: -0.505 local terms energy: -57.618396 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -12.242 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -148.868019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.868019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.868019 (E_RNA) where: Base-Base interactions energy: -85.395 where: short stacking energy: -43.271 Base-Backbone interact. energy: -0.149 local terms energy: -63.324214 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -6.688 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -86.021541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.021541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.021541 (E_RNA) where: Base-Base interactions energy: -39.833 where: short stacking energy: -22.877 Base-Backbone interact. energy: -0.348 local terms energy: -45.839824 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -72.707729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.707729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.707729 (E_RNA) where: Base-Base interactions energy: -27.371 where: short stacking energy: -16.948 Base-Backbone interact. energy: 0.460 local terms energy: -45.797304 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -5.380 flat angles P-C4'-P energy: -9.669 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -80.275318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.275318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.275318 (E_RNA) where: Base-Base interactions energy: -33.302 where: short stacking energy: -20.272 Base-Backbone interact. energy: -0.843 local terms energy: -46.130861 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -178.714501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.714501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.714501 (E_RNA) where: Base-Base interactions energy: -120.001 where: short stacking energy: -47.589 Base-Backbone interact. energy: 0.841 local terms energy: -59.554636 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -9.642 flat angles P-C4'-P energy: -8.296 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -165.300460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.300460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.300460 (E_RNA) where: Base-Base interactions energy: -105.531 where: short stacking energy: -53.106 Base-Backbone interact. energy: -0.079 local terms energy: -59.690242 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.173 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -182.563382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.563382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.563382 (E_RNA) where: Base-Base interactions energy: -114.437 where: short stacking energy: -58.008 Base-Backbone interact. energy: -0.050 local terms energy: -68.076681 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -17.024 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: 204 Temperature: 1.050000 Total energy: -146.370227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.370227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.370227 (E_RNA) where: Base-Base interactions energy: -93.232 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.101 local terms energy: -53.037480 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -141.839849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.839849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.839849 (E_RNA) where: Base-Base interactions energy: -83.386 where: short stacking energy: -46.227 Base-Backbone interact. energy: -0.014 local terms energy: -58.440137 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -141.338746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.338746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.338746 (E_RNA) where: Base-Base interactions energy: -85.143 where: short stacking energy: -45.224 Base-Backbone interact. energy: -0.325 local terms energy: -55.870332 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -142.385651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.385651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.385651 (E_RNA) where: Base-Base interactions energy: -90.786 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.282 local terms energy: -51.318033 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -14.422 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -65.337205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.337205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.337205 (E_RNA) where: Base-Base interactions energy: -25.757 where: short stacking energy: -23.988 Base-Backbone interact. energy: -0.152 local terms energy: -39.428299 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -4.240 tors. eta vs tors. theta energy: -5.016 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -74.155814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.155814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.155814 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -26.793 Base-Backbone interact. energy: -0.025 local terms energy: -35.577978 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -2.963 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -69.986915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.986915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.986915 (E_RNA) where: Base-Base interactions energy: -27.514 where: short stacking energy: -27.514 Base-Backbone interact. energy: -0.069 local terms energy: -42.403807 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -179.337715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.337715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.337715 (E_RNA) where: Base-Base interactions energy: -121.020 where: short stacking energy: -60.637 Base-Backbone interact. energy: 0.366 local terms energy: -58.683845 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -9.525 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: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -181.011268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.011268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.011268 (E_RNA) where: Base-Base interactions energy: -119.488 where: short stacking energy: -61.364 Base-Backbone interact. energy: 0.595 local terms energy: -62.118369 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -161.819149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.819149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.819149 (E_RNA) where: Base-Base interactions energy: -103.371 where: short stacking energy: -50.533 Base-Backbone interact. energy: 0.000 local terms energy: -58.448470 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -150.631875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.631875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.631875 (E_RNA) where: Base-Base interactions energy: -89.147 where: short stacking energy: -36.333 Base-Backbone interact. energy: -0.080 local terms energy: -61.404482 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -10.551 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -148.596654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.596654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.596654 (E_RNA) where: Base-Base interactions energy: -88.409 where: short stacking energy: -37.101 Base-Backbone interact. energy: -0.958 local terms energy: -59.229196 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -141.250754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.250754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.250754 (E_RNA) where: Base-Base interactions energy: -83.740 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.017 local terms energy: -57.494482 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -138.229050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.229050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.229050 (E_RNA) where: Base-Base interactions energy: -83.539 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.349 local terms energy: -54.341525 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -87.751064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.751064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.751064 (E_RNA) where: Base-Base interactions energy: -42.007 where: short stacking energy: -30.279 Base-Backbone interact. energy: 1.033 local terms energy: -46.777403 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -86.238903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.238903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.238903 (E_RNA) where: Base-Base interactions energy: -31.060 where: short stacking energy: -30.737 Base-Backbone interact. energy: -0.256 local terms energy: -54.923229 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -70.777655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.777655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.777655 (E_RNA) where: Base-Base interactions energy: -26.074 where: short stacking energy: -26.074 Base-Backbone interact. energy: -0.096 local terms energy: -44.607640 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -181.602041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.602041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.602041 (E_RNA) where: Base-Base interactions energy: -112.440 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.002 local terms energy: -69.160083 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -174.333284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.333284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.333284 (E_RNA) where: Base-Base interactions energy: -116.552 where: short stacking energy: -44.663 Base-Backbone interact. energy: -0.016 local terms energy: -57.765274 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -156.649276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.649276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.649276 (E_RNA) where: Base-Base interactions energy: -92.689 where: short stacking energy: -53.408 Base-Backbone interact. energy: -0.098 local terms energy: -63.861940 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -7.649 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: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -151.852724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.852724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.852724 (E_RNA) where: Base-Base interactions energy: -101.677 where: short stacking energy: -57.257 Base-Backbone interact. energy: -0.148 local terms energy: -50.027243 where: bonds (distance) C4'-P energy: -7.564 bonds (distance) P-C4' energy: -8.709 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -6.759 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -147.821937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.821937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.821937 (E_RNA) where: Base-Base interactions energy: -84.188 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.058 local terms energy: -63.575958 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -140.637316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.637316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.637316 (E_RNA) where: Base-Base interactions energy: -80.255 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.001 local terms energy: -60.381295 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -142.237518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.237518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.237518 (E_RNA) where: Base-Base interactions energy: -84.992 where: short stacking energy: -47.869 Base-Backbone interact. energy: -0.034 local terms energy: -57.211202 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -72.666613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.666613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.666613 (E_RNA) where: Base-Base interactions energy: -23.418 where: short stacking energy: -23.818 Base-Backbone interact. energy: -0.017 local terms energy: -49.231765 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -7.522 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -82.081271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.081271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.081271 (E_RNA) where: Base-Base interactions energy: -34.327 where: short stacking energy: -34.327 Base-Backbone interact. energy: -0.356 local terms energy: -47.398328 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -5.844 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -74.392715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.392715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.392715 (E_RNA) where: Base-Base interactions energy: -27.727 where: short stacking energy: -27.727 Base-Backbone interact. energy: -0.068 local terms energy: -46.597561 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -7.300 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -180.183203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.183203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.183203 (E_RNA) where: Base-Base interactions energy: -119.092 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.104 local terms energy: -60.986876 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -168.336323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.336323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.336323 (E_RNA) where: Base-Base interactions energy: -96.840 where: short stacking energy: -55.730 Base-Backbone interact. energy: -0.198 local terms energy: -71.297636 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -17.025 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -168.491687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.491687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.491687 (E_RNA) where: Base-Base interactions energy: -104.291 where: short stacking energy: -56.060 Base-Backbone interact. energy: -0.042 local terms energy: -64.158635 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -16.781 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: 207 Temperature: 1.050000 Total energy: -146.232547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.232547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.232547 (E_RNA) where: Base-Base interactions energy: -96.514 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.122 local terms energy: -49.595995 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.918 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -7.771 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -138.971702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.971702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.971702 (E_RNA) where: Base-Base interactions energy: -85.557 where: short stacking energy: -39.764 Base-Backbone interact. energy: -0.052 local terms energy: -53.362375 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -9.821 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -159.577322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.577322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.577322 (E_RNA) where: Base-Base interactions energy: -102.461 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.040 local terms energy: -57.075835 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -126.876562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.876562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.876562 (E_RNA) where: Base-Base interactions energy: -72.552 where: short stacking energy: -34.461 Base-Backbone interact. energy: -0.119 local terms energy: -54.205804 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -70.998866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.998866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.998866 (E_RNA) where: Base-Base interactions energy: -24.208 where: short stacking energy: -24.208 Base-Backbone interact. energy: -0.300 local terms energy: -46.491182 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -84.433598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.433598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.433598 (E_RNA) where: Base-Base interactions energy: -47.413 where: short stacking energy: -23.580 Base-Backbone interact. energy: -0.427 local terms energy: -36.594226 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -7.550 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -78.092043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.092043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.092043 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -20.025 Base-Backbone interact. energy: -0.209 local terms energy: -44.455814 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -11.020 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -3.494 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -164.373567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.373567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.373567 (E_RNA) where: Base-Base interactions energy: -100.713 where: short stacking energy: -56.578 Base-Backbone interact. energy: -0.042 local terms energy: -63.618708 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -8.391 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -170.729564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.729564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.729564 (E_RNA) where: Base-Base interactions energy: -107.572 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.022 local terms energy: -63.135397 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -161.082312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.082312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.082312 (E_RNA) where: Base-Base interactions energy: -109.372 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.262 local terms energy: -51.449008 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -160.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987357 (E_RNA) where: Base-Base interactions energy: -99.896 where: short stacking energy: -56.987 Base-Backbone interact. energy: -0.001 local terms energy: -61.089638 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -15.051 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: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -148.017645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.017645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.017645 (E_RNA) where: Base-Base interactions energy: -95.254 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.046 local terms energy: -52.717323 where: bonds (distance) C4'-P energy: -6.937 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -131.162629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.162629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.162629 (E_RNA) where: Base-Base interactions energy: -85.154 where: short stacking energy: -41.134 Base-Backbone interact. energy: -0.180 local terms energy: -45.828619 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -88.914790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.914790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.914790 (E_RNA) where: Base-Base interactions energy: -40.205 where: short stacking energy: -40.205 Base-Backbone interact. energy: -0.088 local terms energy: -48.622585 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -119.849356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.849356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.849356 (E_RNA) where: Base-Base interactions energy: -71.617 where: short stacking energy: -38.792 Base-Backbone interact. energy: -0.072 local terms energy: -48.160763 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -70.346194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.346194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.346194 (E_RNA) where: Base-Base interactions energy: -30.343 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.155 local terms energy: -39.848866 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -10.642 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -72.512056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.512056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.512056 (E_RNA) where: Base-Base interactions energy: -30.468 where: short stacking energy: -24.781 Base-Backbone interact. energy: -2.135 local terms energy: -39.908769 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -164.608244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.608244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.608244 (E_RNA) where: Base-Base interactions energy: -98.877 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.100 local terms energy: -65.630923 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -173.189140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.189140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.189140 (E_RNA) where: Base-Base interactions energy: -111.886 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.000 local terms energy: -61.302867 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -167.216229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.216229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.216229 (E_RNA) where: Base-Base interactions energy: -103.683 where: short stacking energy: -59.106 Base-Backbone interact. energy: -0.870 local terms energy: -62.663990 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -145.064448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.064448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.064448 (E_RNA) where: Base-Base interactions energy: -89.471 where: short stacking energy: -53.417 Base-Backbone interact. energy: -0.038 local terms energy: -55.555205 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -164.596437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.596437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.596437 (E_RNA) where: Base-Base interactions energy: -107.428 where: short stacking energy: -53.322 Base-Backbone interact. energy: -0.041 local terms energy: -57.127239 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -7.847 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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -143.724400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.724400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.724400 (E_RNA) where: Base-Base interactions energy: -91.902 where: short stacking energy: -44.493 Base-Backbone interact. energy: -0.041 local terms energy: -51.781977 where: bonds (distance) C4'-P energy: -7.985 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -94.619878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.619878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.619878 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -38.267 Base-Backbone interact. energy: -0.018 local terms energy: -53.488121 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -145.167239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.167239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.167239 (E_RNA) where: Base-Base interactions energy: -101.453 where: short stacking energy: -37.923 Base-Backbone interact. energy: -0.087 local terms energy: -43.627462 where: bonds (distance) C4'-P energy: -6.501 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -67.271451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.271451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.271451 (E_RNA) where: Base-Base interactions energy: -20.759 where: short stacking energy: -20.759 Base-Backbone interact. energy: -0.029 local terms energy: -46.483094 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -9.368 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -81.620840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.620840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.620840 (E_RNA) where: Base-Base interactions energy: -32.568 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.001 local terms energy: -49.051385 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -6.784 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -187.056454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.056454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.056454 (E_RNA) where: Base-Base interactions energy: -123.970 where: short stacking energy: -57.382 Base-Backbone interact. energy: -0.011 local terms energy: -63.075918 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -9.444 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -165.354612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.354612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.354612 (E_RNA) where: Base-Base interactions energy: -94.918 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.000 local terms energy: -70.436968 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -160.201012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.201012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.201012 (E_RNA) where: Base-Base interactions energy: -102.235 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.208 local terms energy: -57.758001 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -146.986482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.986482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.986482 (E_RNA) where: Base-Base interactions energy: -92.897 where: short stacking energy: -41.683 Base-Backbone interact. energy: -0.168 local terms energy: -53.921671 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -8.889 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -139.508648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.508648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.508648 (E_RNA) where: Base-Base interactions energy: -83.805 where: short stacking energy: -41.581 Base-Backbone interact. energy: 1.392 local terms energy: -57.096185 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -12.497 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -148.119276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.119276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.119276 (E_RNA) where: Base-Base interactions energy: -94.942 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.003 local terms energy: -53.174000 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -136.556652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.556652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.556652 (E_RNA) where: Base-Base interactions energy: -90.955 where: short stacking energy: -50.316 Base-Backbone interact. energy: -0.008 local terms energy: -45.593453 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -7.059 flat angles C4'-P-C4' energy: -9.072 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -69.155026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.155026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.155026 (E_RNA) where: Base-Base interactions energy: -23.858 where: short stacking energy: -16.673 Base-Backbone interact. energy: -0.189 local terms energy: -45.107970 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -0.507 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -72.441811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.441811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.441811 (E_RNA) where: Base-Base interactions energy: -30.397 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.227 local terms energy: -41.818411 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -74.635390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.635390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.635390 (E_RNA) where: Base-Base interactions energy: -32.984 where: short stacking energy: -26.171 Base-Backbone interact. energy: -0.173 local terms energy: -41.478090 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -181.617640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.617640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.617640 (E_RNA) where: Base-Base interactions energy: -117.632 where: short stacking energy: -49.628 Base-Backbone interact. energy: -0.103 local terms energy: -63.882432 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -8.201 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: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -158.995452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.995452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.995452 (E_RNA) where: Base-Base interactions energy: -96.182 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.752 local terms energy: -62.061340 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -154.858714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.858714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.858714 (E_RNA) where: Base-Base interactions energy: -98.033 where: short stacking energy: -55.197 Base-Backbone interact. energy: -0.132 local terms energy: -56.693471 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -144.143820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.143820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.143820 (E_RNA) where: Base-Base interactions energy: -82.273 where: short stacking energy: -42.590 Base-Backbone interact. energy: -0.007 local terms energy: -61.864154 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -12.545 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -154.854879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.854879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.854879 (E_RNA) where: Base-Base interactions energy: -92.610 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.006 local terms energy: -62.238787 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -12.902 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -137.138595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.138595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.138595 (E_RNA) where: Base-Base interactions energy: -81.523 where: short stacking energy: -35.512 Base-Backbone interact. energy: -0.469 local terms energy: -55.146472 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -11.206 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -143.910732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.910732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.910732 (E_RNA) where: Base-Base interactions energy: -100.544 where: short stacking energy: -51.236 Base-Backbone interact. energy: -0.086 local terms energy: -43.280098 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -8.881 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -83.594397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.594397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.594397 (E_RNA) where: Base-Base interactions energy: -35.561 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.023 local terms energy: -48.009898 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -6.144 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -82.559418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.559418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.559418 (E_RNA) where: Base-Base interactions energy: -36.133 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.160 local terms energy: -46.266370 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -65.702643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.702643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.702643 (E_RNA) where: Base-Base interactions energy: -22.802 where: short stacking energy: -22.802 Base-Backbone interact. energy: -0.193 local terms energy: -42.707794 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.822 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -2.649 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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -161.957544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.957544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.957544 (E_RNA) where: Base-Base interactions energy: -95.172 where: short stacking energy: -50.326 Base-Backbone interact. energy: -0.043 local terms energy: -66.742280 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -16.863 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -175.657166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.657166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.657166 (E_RNA) where: Base-Base interactions energy: -106.298 where: short stacking energy: -52.836 Base-Backbone interact. energy: -0.000 local terms energy: -69.358980 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.184 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -146.395081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.395081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.395081 (E_RNA) where: Base-Base interactions energy: -89.793 where: short stacking energy: -51.877 Base-Backbone interact. energy: -0.002 local terms energy: -56.599664 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -12.339 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -166.075580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.075580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.075580 (E_RNA) where: Base-Base interactions energy: -103.076 where: short stacking energy: -40.732 Base-Backbone interact. energy: -0.212 local terms energy: -62.787694 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -152.498132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.498132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.498132 (E_RNA) where: Base-Base interactions energy: -93.471 where: short stacking energy: -49.881 Base-Backbone interact. energy: -0.024 local terms energy: -59.003958 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -132.945646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.945646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.945646 (E_RNA) where: Base-Base interactions energy: -77.254 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.029 local terms energy: -55.662596 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -9.684 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -134.959569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.959569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.959569 (E_RNA) where: Base-Base interactions energy: -83.359 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.227 local terms energy: -51.373397 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -69.717016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.717016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.717016 (E_RNA) where: Base-Base interactions energy: -27.807 where: short stacking energy: -27.632 Base-Backbone interact. energy: -0.113 local terms energy: -41.796886 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -75.663755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.663755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.663755 (E_RNA) where: Base-Base interactions energy: -28.327 where: short stacking energy: -19.690 Base-Backbone interact. energy: -0.158 local terms energy: -47.178581 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -73.543245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.543245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.543245 (E_RNA) where: Base-Base interactions energy: -23.964 where: short stacking energy: -23.383 Base-Backbone interact. energy: -0.029 local terms energy: -49.550437 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -166.097259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.097259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.097259 (E_RNA) where: Base-Base interactions energy: -96.753 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.006 local terms energy: -69.338012 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -13.062 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -186.218960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.218960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.218960 (E_RNA) where: Base-Base interactions energy: -120.317 where: short stacking energy: -63.786 Base-Backbone interact. energy: -0.004 local terms energy: -65.898801 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -6.786 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: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -155.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.678981 (E_RNA) where: Base-Base interactions energy: -91.188 where: short stacking energy: -54.540 Base-Backbone interact. energy: -0.032 local terms energy: -64.459279 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -169.858218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.858218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.858218 (E_RNA) where: Base-Base interactions energy: -112.757 where: short stacking energy: -57.823 Base-Backbone interact. energy: -0.000 local terms energy: -57.100783 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -162.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.157396 (E_RNA) where: Base-Base interactions energy: -105.785 where: short stacking energy: -46.319 Base-Backbone interact. energy: 0.330 local terms energy: -56.702498 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -133.272259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.272259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.272259 (E_RNA) where: Base-Base interactions energy: -80.637 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.078 local terms energy: -52.557259 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -2.438 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -153.765160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.765160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.765160 (E_RNA) where: Base-Base interactions energy: -105.398 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.056 local terms energy: -48.310764 where: bonds (distance) C4'-P energy: -4.256 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -80.990715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.990715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.990715 (E_RNA) where: Base-Base interactions energy: -32.109 where: short stacking energy: -32.109 Base-Backbone interact. energy: -0.001 local terms energy: -48.880067 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -7.372 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -5.952 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: 213 Temperature: 1.300000 Total energy: -79.564794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.564794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.564794 (E_RNA) where: Base-Base interactions energy: -29.044 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.089 local terms energy: -50.431050 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -73.969818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.969818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.969818 (E_RNA) where: Base-Base interactions energy: -46.031 where: short stacking energy: -22.589 Base-Backbone interact. energy: -0.094 local terms energy: -27.845485 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -2.891 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -1.927 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -180.637190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.637190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.637190 (E_RNA) where: Base-Base interactions energy: -116.714 where: short stacking energy: -60.567 Base-Backbone interact. energy: -0.005 local terms energy: -63.917279 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -164.425105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.425105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.425105 (E_RNA) where: Base-Base interactions energy: -100.958 where: short stacking energy: -56.337 Base-Backbone interact. energy: -0.667 local terms energy: -62.799791 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -169.184246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.184246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.184246 (E_RNA) where: Base-Base interactions energy: -110.618 where: short stacking energy: -48.869 Base-Backbone interact. energy: -0.033 local terms energy: -58.533112 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -154.480605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.480605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.480605 (E_RNA) where: Base-Base interactions energy: -96.116 where: short stacking energy: -49.241 Base-Backbone interact. energy: -0.074 local terms energy: -58.291240 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -154.286997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.286997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.286997 (E_RNA) where: Base-Base interactions energy: -98.492 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.001 local terms energy: -55.793383 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -9.040 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -157.315383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.315383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.315383 (E_RNA) where: Base-Base interactions energy: -88.849 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.424 local terms energy: -68.041527 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -11.697 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -143.677043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.677043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.677043 (E_RNA) where: Base-Base interactions energy: -86.221 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.005 local terms energy: -57.450396 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -12.558 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: 214 Temperature: 1.250000 Total energy: -74.758121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.758121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.758121 (E_RNA) where: Base-Base interactions energy: -29.761 where: short stacking energy: -21.018 Base-Backbone interact. energy: -0.676 local terms energy: -44.321158 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -79.005663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.005663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.005663 (E_RNA) where: Base-Base interactions energy: -35.209 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.222 local terms energy: -43.574320 where: bonds (distance) C4'-P energy: -8.158 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -70.328315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.328315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.328315 (E_RNA) where: Base-Base interactions energy: -31.090 where: short stacking energy: -27.279 Base-Backbone interact. energy: -0.097 local terms energy: -39.141018 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -177.530872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.530872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.530872 (E_RNA) where: Base-Base interactions energy: -104.122 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.001 local terms energy: -73.408290 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -159.848968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.848968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.848968 (E_RNA) where: Base-Base interactions energy: -103.049 where: short stacking energy: -52.547 Base-Backbone interact. energy: -0.235 local terms energy: -56.564814 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -150.349424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.349424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.349424 (E_RNA) where: Base-Base interactions energy: -96.917 where: short stacking energy: -46.943 Base-Backbone interact. energy: 1.296 local terms energy: -54.728236 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -8.868 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -161.472271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.472271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.472271 (E_RNA) where: Base-Base interactions energy: -93.747 where: short stacking energy: -56.051 Base-Backbone interact. energy: 0.330 local terms energy: -68.055577 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -140.218649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.218649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.218649 (E_RNA) where: Base-Base interactions energy: -84.193 where: short stacking energy: -45.532 Base-Backbone interact. energy: 1.729 local terms energy: -57.755514 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -8.767 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -141.195598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.195598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.195598 (E_RNA) where: Base-Base interactions energy: -89.413 where: short stacking energy: -36.884 Base-Backbone interact. energy: -0.214 local terms energy: -51.568487 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -6.594 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -146.028197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.028197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.028197 (E_RNA) where: Base-Base interactions energy: -85.664 where: short stacking energy: -50.260 Base-Backbone interact. energy: -0.002 local terms energy: -60.361600 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -76.469899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.469899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.469899 (E_RNA) where: Base-Base interactions energy: -34.873 where: short stacking energy: -25.309 Base-Backbone interact. energy: -0.126 local terms energy: -41.471396 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -8.667 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -91.452618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.452618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.452618 (E_RNA) where: Base-Base interactions energy: -36.305 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.000 local terms energy: -55.147880 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -68.385267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.385267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.385267 (E_RNA) where: Base-Base interactions energy: -29.359 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.139 local terms energy: -38.887807 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -1.659 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -174.467282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.467282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.467282 (E_RNA) where: Base-Base interactions energy: -112.448 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.000 local terms energy: -62.019200 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -179.539228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.539228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.539228 (E_RNA) where: Base-Base interactions energy: -110.782 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.619 local terms energy: -68.138236 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -158.247972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.247972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.247972 (E_RNA) where: Base-Base interactions energy: -94.546 where: short stacking energy: -55.043 Base-Backbone interact. energy: 0.199 local terms energy: -63.901092 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -152.111775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.111775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.111775 (E_RNA) where: Base-Base interactions energy: -92.896 where: short stacking energy: -41.525 Base-Backbone interact. energy: -0.231 local terms energy: -58.984288 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -145.227169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.227169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.227169 (E_RNA) where: Base-Base interactions energy: -92.231 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.041 local terms energy: -52.954815 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -146.229999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.229999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.229999 (E_RNA) where: Base-Base interactions energy: -90.394 where: short stacking energy: -44.219 Base-Backbone interact. energy: -0.009 local terms energy: -55.827729 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -79.826947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.826947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.826947 (E_RNA) where: Base-Base interactions energy: -23.289 where: short stacking energy: -20.278 Base-Backbone interact. energy: -0.048 local terms energy: -56.489528 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -138.814058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.814058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.814058 (E_RNA) where: Base-Base interactions energy: -88.620 where: short stacking energy: -41.267 Base-Backbone interact. energy: -0.009 local terms energy: -50.184358 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -11.136 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -97.767869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.767869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.767869 (E_RNA) where: Base-Base interactions energy: -41.149 where: short stacking energy: -37.818 Base-Backbone interact. energy: -0.212 local terms energy: -56.406933 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -73.108598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.108598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.108598 (E_RNA) where: Base-Base interactions energy: -22.474 where: short stacking energy: -21.806 Base-Backbone interact. energy: -1.673 local terms energy: -48.962409 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -171.970145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.970145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.970145 (E_RNA) where: Base-Base interactions energy: -110.256 where: short stacking energy: -57.001 Base-Backbone interact. energy: -0.018 local terms energy: -61.696724 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -170.050947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.050947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.050947 (E_RNA) where: Base-Base interactions energy: -107.574 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.123 local terms energy: -62.353502 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -14.384 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -169.842869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.842869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.842869 (E_RNA) where: Base-Base interactions energy: -99.676 where: short stacking energy: -53.176 Base-Backbone interact. energy: -0.001 local terms energy: -70.166614 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.929 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -150.083795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.083795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.083795 (E_RNA) where: Base-Base interactions energy: -95.037 where: short stacking energy: -45.425 Base-Backbone interact. energy: -0.132 local terms energy: -54.914840 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -141.024086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.024086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.024086 (E_RNA) where: Base-Base interactions energy: -88.755 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.067 local terms energy: -52.201631 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -153.260682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.260682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.260682 (E_RNA) where: Base-Base interactions energy: -91.338 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.123 local terms energy: -61.799404 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -89.014843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.014843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.014843 (E_RNA) where: Base-Base interactions energy: -37.989 where: short stacking energy: -33.919 Base-Backbone interact. energy: -0.082 local terms energy: -50.944084 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -9.375 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -123.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.315920 (E_RNA) where: Base-Base interactions energy: -83.410 where: short stacking energy: -30.116 Base-Backbone interact. energy: -0.242 local terms energy: -39.663772 where: bonds (distance) C4'-P energy: -8.353 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -4.056 tors. eta vs tors. theta energy: -7.084 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -80.233109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.233109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.233109 (E_RNA) where: Base-Base interactions energy: -30.748 where: short stacking energy: -30.748 Base-Backbone interact. energy: -0.054 local terms energy: -49.431510 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -8.970 flat angles P-C4'-P energy: -2.807 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -73.536230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.536230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.536230 (E_RNA) where: Base-Base interactions energy: -30.065 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.112 local terms energy: -43.358540 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -176.215412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.215412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.215412 (E_RNA) where: Base-Base interactions energy: -112.430 where: short stacking energy: -61.334 Base-Backbone interact. energy: -0.003 local terms energy: -63.782845 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -15.474 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: 218 Temperature: 0.950000 Total energy: -166.746916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.746916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.746916 (E_RNA) where: Base-Base interactions energy: -105.446 where: short stacking energy: -51.179 Base-Backbone interact. energy: -0.040 local terms energy: -61.260686 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -182.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.164987 (E_RNA) where: Base-Base interactions energy: -118.177 where: short stacking energy: -60.549 Base-Backbone interact. energy: 0.421 local terms energy: -64.409258 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -167.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.257414 (E_RNA) where: Base-Base interactions energy: -104.310 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.063 local terms energy: -62.884138 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -8.050 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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -145.527482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.527482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.527482 (E_RNA) where: Base-Base interactions energy: -91.503 where: short stacking energy: -42.363 Base-Backbone interact. energy: -0.120 local terms energy: -53.904680 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -9.721 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: 218 Temperature: 1.150000 Total energy: -139.331586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.331586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.331586 (E_RNA) where: Base-Base interactions energy: -82.115 where: short stacking energy: -46.314 Base-Backbone interact. energy: 0.713 local terms energy: -57.930053 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -10.819 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -155.510440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.510440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.510440 (E_RNA) where: Base-Base interactions energy: -97.186 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.038 local terms energy: -58.286487 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -93.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.111600 (E_RNA) where: Base-Base interactions energy: -50.471 where: short stacking energy: -35.645 Base-Backbone interact. energy: -0.107 local terms energy: -42.532923 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -71.293453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.293453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.293453 (E_RNA) where: Base-Base interactions energy: -22.658 where: short stacking energy: -19.536 Base-Backbone interact. energy: 1.400 local terms energy: -50.035372 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -65.658158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.658158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.658158 (E_RNA) where: Base-Base interactions energy: -25.581 where: short stacking energy: -15.125 Base-Backbone interact. energy: 0.226 local terms energy: -40.303921 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -172.975460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.975460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.975460 (E_RNA) where: Base-Base interactions energy: -107.800 where: short stacking energy: -56.458 Base-Backbone interact. energy: -0.575 local terms energy: -64.600644 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -187.660981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.660981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.660981 (E_RNA) where: Base-Base interactions energy: -119.768 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.002 local terms energy: -67.891224 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -172.078917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.078917 (E_RNA) where: Base-Base interactions energy: -105.117 where: short stacking energy: -56.872 Base-Backbone interact. energy: -1.456 local terms energy: -65.505929 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -149.242013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.242013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.242013 (E_RNA) where: Base-Base interactions energy: -88.701 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.341 local terms energy: -60.199368 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -166.847198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.847198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847198 (E_RNA) where: Base-Base interactions energy: -103.886 where: short stacking energy: -51.362 Base-Backbone interact. energy: -0.320 local terms energy: -62.640787 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -149.496286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.496286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.496286 (E_RNA) where: Base-Base interactions energy: -93.917 where: short stacking energy: -48.204 Base-Backbone interact. energy: -0.121 local terms energy: -55.458347 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -9.626 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: 219 Temperature: 1.200000 Total energy: -136.065676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.065676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.065676 (E_RNA) where: Base-Base interactions energy: -77.852 where: short stacking energy: -34.772 Base-Backbone interact. energy: -0.005 local terms energy: -58.209237 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -73.216640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.216640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.216640 (E_RNA) where: Base-Base interactions energy: -25.567 where: short stacking energy: -25.667 Base-Backbone interact. energy: -0.035 local terms energy: -47.614440 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -69.680542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.680542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.680542 (E_RNA) where: Base-Base interactions energy: -26.372 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.149 local terms energy: -43.159918 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -6.066 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: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -66.011922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.011922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.011922 (E_RNA) where: Base-Base interactions energy: -23.257 where: short stacking energy: -23.257 Base-Backbone interact. energy: -0.112 local terms energy: -42.642055 where: bonds (distance) C4'-P energy: -8.990 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -167.064260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.064260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.064260 (E_RNA) where: Base-Base interactions energy: -121.504 where: short stacking energy: -57.892 Base-Backbone interact. energy: 0.011 local terms energy: -45.571816 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -7.570 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -175.884315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.884315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.884315 (E_RNA) where: Base-Base interactions energy: -107.504 where: short stacking energy: -57.941 Base-Backbone interact. energy: 0.580 local terms energy: -68.960246 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -16.711 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -146.148834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.148834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.148834 (E_RNA) where: Base-Base interactions energy: -86.213 where: short stacking energy: -38.609 Base-Backbone interact. energy: -0.292 local terms energy: -59.644275 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -13.283 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: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -159.742680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.742680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.742680 (E_RNA) where: Base-Base interactions energy: -98.997 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.003 local terms energy: -60.742635 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -155.047688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.047688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.047688 (E_RNA) where: Base-Base interactions energy: -91.238 where: short stacking energy: -46.412 Base-Backbone interact. energy: -0.082 local terms energy: -63.728277 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -15.438 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: 220 Temperature: 1.150000 Total energy: -153.243808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.243808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.243808 (E_RNA) where: Base-Base interactions energy: -99.320 where: short stacking energy: -43.544 Base-Backbone interact. energy: -0.127 local terms energy: -53.797109 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -13.262 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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -133.206397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.206397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.206397 (E_RNA) where: Base-Base interactions energy: -86.557 where: short stacking energy: -44.992 Base-Backbone interact. energy: -0.010 local terms energy: -46.639013 where: bonds (distance) C4'-P energy: -7.644 bonds (distance) P-C4' energy: -8.718 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -79.158482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.158482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.158482 (E_RNA) where: Base-Base interactions energy: -27.204 where: short stacking energy: -24.516 Base-Backbone interact. energy: 0.126 local terms energy: -52.080082 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -76.997883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.997883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.997883 (E_RNA) where: Base-Base interactions energy: -29.277 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.140 local terms energy: -47.581538 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -84.448801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.448801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.448801 (E_RNA) where: Base-Base interactions energy: -40.390 where: short stacking energy: -26.419 Base-Backbone interact. energy: 0.946 local terms energy: -45.005785 where: bonds (distance) C4'-P energy: -6.937 bonds (distance) P-C4' energy: -8.983 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -174.546331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.546331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.546331 (E_RNA) where: Base-Base interactions energy: -107.087 where: short stacking energy: -67.136 Base-Backbone interact. energy: -0.003 local terms energy: -67.456079 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -173.827148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.827148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.827148 (E_RNA) where: Base-Base interactions energy: -110.618 where: short stacking energy: -45.901 Base-Backbone interact. energy: -0.020 local terms energy: -63.188982 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -15.774 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -147.758842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.758842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.758842 (E_RNA) where: Base-Base interactions energy: -91.003 where: short stacking energy: -45.167 Base-Backbone interact. energy: -0.008 local terms energy: -56.748172 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -10.554 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -173.094688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.094688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.094688 (E_RNA) where: Base-Base interactions energy: -106.247 where: short stacking energy: -53.052 Base-Backbone interact. energy: -0.063 local terms energy: -66.784090 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -148.206901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.206901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.206901 (E_RNA) where: Base-Base interactions energy: -93.560 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.126 local terms energy: -54.520774 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -144.495309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.495309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.495309 (E_RNA) where: Base-Base interactions energy: -88.925 where: short stacking energy: -50.144 Base-Backbone interact. energy: -0.001 local terms energy: -55.569419 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -8.878 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -15.935 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: 221 Temperature: 1.200000 Total energy: -131.948052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.948052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.948052 (E_RNA) where: Base-Base interactions energy: -77.945 where: short stacking energy: -40.708 Base-Backbone interact. energy: -0.046 local terms energy: -53.956857 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -8.902 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -76.105409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.105409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.105409 (E_RNA) where: Base-Base interactions energy: -29.732 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.140 local terms energy: -46.233687 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -8.519 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -6.743 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: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -64.567762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.567762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.567762 (E_RNA) where: Base-Base interactions energy: -23.606 where: short stacking energy: -20.570 Base-Backbone interact. energy: 0.244 local terms energy: -41.205821 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -65.707490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.707490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.707490 (E_RNA) where: Base-Base interactions energy: -31.849 where: short stacking energy: -31.849 Base-Backbone interact. energy: -0.107 local terms energy: -33.752283 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -0.247 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -172.735711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.735711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.735711 (E_RNA) where: Base-Base interactions energy: -100.856 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.126 local terms energy: -71.753717 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -182.340357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.340357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340357 (E_RNA) where: Base-Base interactions energy: -117.803 where: short stacking energy: -60.021 Base-Backbone interact. energy: 0.278 local terms energy: -64.815119 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -167.499339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.499339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.499339 (E_RNA) where: Base-Base interactions energy: -97.433 where: short stacking energy: -56.059 Base-Backbone interact. energy: 0.008 local terms energy: -70.074451 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -19.064 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -149.979478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.979478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.979478 (E_RNA) where: Base-Base interactions energy: -92.365 where: short stacking energy: -48.825 Base-Backbone interact. energy: -0.034 local terms energy: -57.580065 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -162.663410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.663410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.663410 (E_RNA) where: Base-Base interactions energy: -108.516 where: short stacking energy: -43.284 Base-Backbone interact. energy: 0.826 local terms energy: -54.973363 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -11.369 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -126.596456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.596456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.596456 (E_RNA) where: Base-Base interactions energy: -78.527 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.100 local terms energy: -47.969712 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -7.349 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -136.012201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.012201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.012201 (E_RNA) where: Base-Base interactions energy: -81.261 where: short stacking energy: -44.260 Base-Backbone interact. energy: -0.020 local terms energy: -54.731105 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -71.124879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.124879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.124879 (E_RNA) where: Base-Base interactions energy: -27.712 where: short stacking energy: -12.849 Base-Backbone interact. energy: -0.275 local terms energy: -43.137463 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -69.195568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.195568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.195568 (E_RNA) where: Base-Base interactions energy: -23.794 where: short stacking energy: -15.987 Base-Backbone interact. energy: -0.456 local terms energy: -44.945236 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -63.136044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.136044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.136044 (E_RNA) where: Base-Base interactions energy: -23.897 where: short stacking energy: -23.897 Base-Backbone interact. energy: 1.268 local terms energy: -40.507310 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -6.519 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -179.971247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.971247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.971247 (E_RNA) where: Base-Base interactions energy: -120.563 where: short stacking energy: -56.958 Base-Backbone interact. energy: -0.388 local terms energy: -59.021054 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -183.544710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.544710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.544710 (E_RNA) where: Base-Base interactions energy: -120.054 where: short stacking energy: -61.802 Base-Backbone interact. energy: -0.071 local terms energy: -63.419296 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -172.897172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.897172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.897172 (E_RNA) where: Base-Base interactions energy: -104.855 where: short stacking energy: -50.865 Base-Backbone interact. energy: -0.274 local terms energy: -67.767947 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -14.023 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -152.938963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.938963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.938963 (E_RNA) where: Base-Base interactions energy: -96.350 where: short stacking energy: -42.747 Base-Backbone interact. energy: -0.208 local terms energy: -56.380701 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -141.142829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.142829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.142829 (E_RNA) where: Base-Base interactions energy: -87.866 where: short stacking energy: -42.561 Base-Backbone interact. energy: -0.101 local terms energy: -53.175537 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -138.176267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.176267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.176267 (E_RNA) where: Base-Base interactions energy: -77.134 where: short stacking energy: -38.767 Base-Backbone interact. energy: -0.088 local terms energy: -60.954162 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -7.565 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -148.034209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.034209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.034209 (E_RNA) where: Base-Base interactions energy: -95.614 where: short stacking energy: -45.005 Base-Backbone interact. energy: -0.078 local terms energy: -52.341692 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -12.237 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -80.714737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.714737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.714737 (E_RNA) where: Base-Base interactions energy: -30.715 where: short stacking energy: -21.011 Base-Backbone interact. energy: -0.139 local terms energy: -49.861374 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -10.420 flat angles P-C4'-P energy: -9.630 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -79.904545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.904545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.904545 (E_RNA) where: Base-Base interactions energy: -28.542 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.045 local terms energy: -51.317622 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -64.866975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.866975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.866975 (E_RNA) where: Base-Base interactions energy: -29.007 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.044 local terms energy: -35.815266 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -4.307 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -181.944416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.944416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.944416 (E_RNA) where: Base-Base interactions energy: -119.135 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.002 local terms energy: -62.807719 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -10.090 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -183.360935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.360935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.360935 (E_RNA) where: Base-Base interactions energy: -112.693 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.001 local terms energy: -70.667464 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -18.480 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -153.981566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.981566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.981566 (E_RNA) where: Base-Base interactions energy: -94.531 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.007 local terms energy: -59.442860 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -159.333208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.333208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.333208 (E_RNA) where: Base-Base interactions energy: -93.898 where: short stacking energy: -49.779 Base-Backbone interact. energy: -0.000 local terms energy: -65.435253 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -10.759 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -140.136077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.136077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.136077 (E_RNA) where: Base-Base interactions energy: -85.991 where: short stacking energy: -41.175 Base-Backbone interact. energy: -0.415 local terms energy: -53.729936 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -3.212 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -138.595657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.595657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.595657 (E_RNA) where: Base-Base interactions energy: -89.253 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.111 local terms energy: -49.231449 where: bonds (distance) C4'-P energy: -7.126 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -10.638 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -143.617179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.617179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.617179 (E_RNA) where: Base-Base interactions energy: -91.002 where: short stacking energy: -45.421 Base-Backbone interact. energy: -0.029 local terms energy: -52.585437 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -2.612 tors. eta vs tors. theta energy: -13.362 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -82.757085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.757085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.757085 (E_RNA) where: Base-Base interactions energy: -45.055 where: short stacking energy: -30.314 Base-Backbone interact. energy: -0.202 local terms energy: -37.500135 where: bonds (distance) C4'-P energy: -7.069 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -0.857 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -73.511242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.511242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.511242 (E_RNA) where: Base-Base interactions energy: -24.229 where: short stacking energy: -20.690 Base-Backbone interact. energy: -0.098 local terms energy: -49.184175 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -62.882591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.882591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.882591 (E_RNA) where: Base-Base interactions energy: -19.261 where: short stacking energy: -19.261 Base-Backbone interact. energy: 0.202 local terms energy: -43.823142 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -3.529 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -186.533414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.533414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.533414 (E_RNA) where: Base-Base interactions energy: -120.100 where: short stacking energy: -62.761 Base-Backbone interact. energy: -0.113 local terms energy: -66.321067 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -180.799486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.799486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.799486 (E_RNA) where: Base-Base interactions energy: -115.000 where: short stacking energy: -55.821 Base-Backbone interact. energy: -0.117 local terms energy: -65.682873 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -17.250 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -172.708278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.708278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.708278 (E_RNA) where: Base-Base interactions energy: -106.343 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.436 local terms energy: -65.928503 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -15.959 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -156.599460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.599460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.599460 (E_RNA) where: Base-Base interactions energy: -97.419 where: short stacking energy: -49.301 Base-Backbone interact. energy: -0.038 local terms energy: -59.141858 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -137.618997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.618997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.618997 (E_RNA) where: Base-Base interactions energy: -80.443 where: short stacking energy: -42.941 Base-Backbone interact. energy: -0.054 local terms energy: -57.122049 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -121.544098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.544098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.544098 (E_RNA) where: Base-Base interactions energy: -70.862 where: short stacking energy: -31.081 Base-Backbone interact. energy: -0.789 local terms energy: -49.892942 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -141.943265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.943265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.943265 (E_RNA) where: Base-Base interactions energy: -83.917 where: short stacking energy: -44.416 Base-Backbone interact. energy: -0.161 local terms energy: -57.865727 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -14.261 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -79.672751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.672751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.672751 (E_RNA) where: Base-Base interactions energy: -34.118 where: short stacking energy: -32.868 Base-Backbone interact. energy: -0.018 local terms energy: -45.536733 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -69.420010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.420010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.420010 (E_RNA) where: Base-Base interactions energy: -32.328 where: short stacking energy: -32.328 Base-Backbone interact. energy: -0.066 local terms energy: -37.025911 where: bonds (distance) C4'-P energy: -3.144 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -66.687399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.687399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.687399 (E_RNA) where: Base-Base interactions energy: -25.728 where: short stacking energy: -20.928 Base-Backbone interact. energy: -1.036 local terms energy: -39.923456 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -180.520481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.520481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.520481 (E_RNA) where: Base-Base interactions energy: -118.961 where: short stacking energy: -61.749 Base-Backbone interact. energy: -0.001 local terms energy: -61.558592 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -17.031 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -156.789024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.789024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.789024 (E_RNA) where: Base-Base interactions energy: -92.616 where: short stacking energy: -37.132 Base-Backbone interact. energy: -2.206 local terms energy: -61.967591 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -184.841071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.841071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.841071 (E_RNA) where: Base-Base interactions energy: -123.069 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.123 local terms energy: -61.648965 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -1.521 tors. eta vs tors. theta energy: -18.378 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -174.808841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.808841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.808841 (E_RNA) where: Base-Base interactions energy: -114.281 where: short stacking energy: -43.546 Base-Backbone interact. energy: -0.265 local terms energy: -60.262342 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -10.635 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: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -144.709616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.709616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.709616 (E_RNA) where: Base-Base interactions energy: -85.820 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.096 local terms energy: -58.792745 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -133.368931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.368931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.368931 (E_RNA) where: Base-Base interactions energy: -82.421 where: short stacking energy: -39.132 Base-Backbone interact. energy: -0.475 local terms energy: -50.473276 where: bonds (distance) C4'-P energy: -6.687 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -143.334636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.334636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.334636 (E_RNA) where: Base-Base interactions energy: -85.214 where: short stacking energy: -46.821 Base-Backbone interact. energy: -0.118 local terms energy: -58.003362 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -73.685179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.685179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.685179 (E_RNA) where: Base-Base interactions energy: -32.394 where: short stacking energy: -31.441 Base-Backbone interact. energy: -0.109 local terms energy: -41.182962 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -10.357 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -82.121405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.121405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.121405 (E_RNA) where: Base-Base interactions energy: -37.359 where: short stacking energy: -22.726 Base-Backbone interact. energy: -0.762 local terms energy: -44.000486 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -5.970 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -76.615432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.615432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.615432 (E_RNA) where: Base-Base interactions energy: -30.368 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.122 local terms energy: -46.125853 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -171.482032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.482032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.482032 (E_RNA) where: Base-Base interactions energy: -107.895 where: short stacking energy: -39.640 Base-Backbone interact. energy: -0.122 local terms energy: -63.464895 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -13.004 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -170.150120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.150120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.150120 (E_RNA) where: Base-Base interactions energy: -106.037 where: short stacking energy: -51.768 Base-Backbone interact. energy: -0.663 local terms energy: -63.450697 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -157.363639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.363639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.363639 (E_RNA) where: Base-Base interactions energy: -98.180 where: short stacking energy: -52.179 Base-Backbone interact. energy: -0.086 local terms energy: -59.097375 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -9.555 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -171.617476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.617476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.617476 (E_RNA) where: Base-Base interactions energy: -112.384 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.009 local terms energy: -59.223917 where: bonds (distance) C4'-P energy: -5.400 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -163.870889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.870889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.870889 (E_RNA) where: Base-Base interactions energy: -103.819 where: short stacking energy: -53.085 Base-Backbone interact. energy: -0.011 local terms energy: -60.040898 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -145.419654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.419654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.419654 (E_RNA) where: Base-Base interactions energy: -85.083 where: short stacking energy: -43.045 Base-Backbone interact. energy: -0.024 local terms energy: -60.312539 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -136.772255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.772255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.772255 (E_RNA) where: Base-Base interactions energy: -87.023 where: short stacking energy: -39.823 Base-Backbone interact. energy: -0.080 local terms energy: -49.669959 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -11.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -81.711400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.711400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.711400 (E_RNA) where: Base-Base interactions energy: -36.005 where: short stacking energy: -34.267 Base-Backbone interact. energy: -0.102 local terms energy: -45.605047 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -8.528 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -7.627 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -85.853708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.853708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.853708 (E_RNA) where: Base-Base interactions energy: -34.900 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.299 local terms energy: -50.655198 where: bonds (distance) C4'-P energy: -7.511 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -65.933893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.933893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.933893 (E_RNA) where: Base-Base interactions energy: -21.426 where: short stacking energy: -18.833 Base-Backbone interact. energy: -0.251 local terms energy: -44.256879 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -182.897800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.897800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.897800 (E_RNA) where: Base-Base interactions energy: -110.634 where: short stacking energy: -58.196 Base-Backbone interact. energy: -0.101 local terms energy: -72.162640 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -173.504600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.504600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.504600 (E_RNA) where: Base-Base interactions energy: -106.694 where: short stacking energy: -65.882 Base-Backbone interact. energy: -0.063 local terms energy: -66.747217 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -17.313 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -167.899214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.899214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.899214 (E_RNA) where: Base-Base interactions energy: -104.830 where: short stacking energy: -57.733 Base-Backbone interact. energy: -0.364 local terms energy: -62.705058 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -172.516063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.516063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.516063 (E_RNA) where: Base-Base interactions energy: -114.489 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.080 local terms energy: -57.947308 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -148.683677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.683677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.683677 (E_RNA) where: Base-Base interactions energy: -91.710 where: short stacking energy: -46.554 Base-Backbone interact. energy: 0.683 local terms energy: -57.656364 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -123.587666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.587666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.587666 (E_RNA) where: Base-Base interactions energy: -76.265 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.220 local terms energy: -47.102361 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -4.953 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -146.993363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.993363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.993363 (E_RNA) where: Base-Base interactions energy: -86.828 where: short stacking energy: -45.963 Base-Backbone interact. energy: 0.147 local terms energy: -60.312223 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -8.722 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -75.610300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.610300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.610300 (E_RNA) where: Base-Base interactions energy: -30.844 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.037 local terms energy: -44.728983 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -73.144522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.144522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.144522 (E_RNA) where: Base-Base interactions energy: -26.870 where: short stacking energy: -19.864 Base-Backbone interact. energy: -0.002 local terms energy: -46.271999 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -66.297755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.297755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.297755 (E_RNA) where: Base-Base interactions energy: -22.367 where: short stacking energy: -22.367 Base-Backbone interact. energy: -0.050 local terms energy: -43.881503 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -178.429341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.429341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.429341 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -54.578 Base-Backbone interact. energy: -0.217 local terms energy: -65.872775 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -16.975 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -187.718579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.718579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.718579 (E_RNA) where: Base-Base interactions energy: -124.210 where: short stacking energy: -53.035 Base-Backbone interact. energy: -0.030 local terms energy: -63.478375 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -10.404 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: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -166.170648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.170648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.170648 (E_RNA) where: Base-Base interactions energy: -98.193 where: short stacking energy: -55.800 Base-Backbone interact. energy: -0.033 local terms energy: -67.944080 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -18.671 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -159.846857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.846857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.846857 (E_RNA) where: Base-Base interactions energy: -102.037 where: short stacking energy: -49.077 Base-Backbone interact. energy: -0.103 local terms energy: -57.707031 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -157.632960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.632960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.632960 (E_RNA) where: Base-Base interactions energy: -101.136 where: short stacking energy: -47.125 Base-Backbone interact. energy: -0.067 local terms energy: -56.430518 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -136.873740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.873740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.873740 (E_RNA) where: Base-Base interactions energy: -78.177 where: short stacking energy: -38.882 Base-Backbone interact. energy: -0.040 local terms energy: -58.657045 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -127.447264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.447264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.447264 (E_RNA) where: Base-Base interactions energy: -80.763 where: short stacking energy: -29.901 Base-Backbone interact. energy: 0.065 local terms energy: -46.749462 where: bonds (distance) C4'-P energy: -7.024 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -9.975 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -73.163849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.163849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.163849 (E_RNA) where: Base-Base interactions energy: -28.724 where: short stacking energy: -22.557 Base-Backbone interact. energy: 0.903 local terms energy: -45.342552 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -6.791 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -74.381814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.381814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.381814 (E_RNA) where: Base-Base interactions energy: -23.995 where: short stacking energy: -23.995 Base-Backbone interact. energy: -0.012 local terms energy: -50.375327 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -5.228 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -76.494766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.494766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.494766 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.224 local terms energy: -39.935812 where: bonds (distance) C4'-P energy: -8.341 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -175.489945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.489945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.489945 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -42.607 Base-Backbone interact. energy: -0.396 local terms energy: -56.641949 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -178.619435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.619435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.619435 (E_RNA) where: Base-Base interactions energy: -112.705 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.074 local terms energy: -65.840121 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -18.298 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -161.311862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.311862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.311862 (E_RNA) where: Base-Base interactions energy: -96.920 where: short stacking energy: -55.915 Base-Backbone interact. energy: -0.067 local terms energy: -64.325452 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -165.285479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.285479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.285479 (E_RNA) where: Base-Base interactions energy: -103.075 where: short stacking energy: -51.506 Base-Backbone interact. energy: -0.050 local terms energy: -62.161280 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -14.366 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -148.905208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.905208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.905208 (E_RNA) where: Base-Base interactions energy: -95.066 where: short stacking energy: -47.646 Base-Backbone interact. energy: -0.061 local terms energy: -53.778440 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -8.279 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -144.257748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.257748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.257748 (E_RNA) where: Base-Base interactions energy: -88.294 where: short stacking energy: -48.105 Base-Backbone interact. energy: -0.059 local terms energy: -55.905139 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -81.731714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.731714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.731714 (E_RNA) where: Base-Base interactions energy: -36.955 where: short stacking energy: -36.955 Base-Backbone interact. energy: -0.087 local terms energy: -44.689654 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -4.477 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: 230 Temperature: 1.250000 Total energy: -83.777237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.777237 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -18.822 Base-Backbone interact. energy: -0.009 local terms energy: -49.786761 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -74.354846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.354846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.354846 (E_RNA) where: Base-Base interactions energy: -27.879 where: short stacking energy: -24.340 Base-Backbone interact. energy: -0.168 local terms energy: -46.308536 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -7.909 flat angles P-C4'-P energy: -8.076 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: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -69.488621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.488621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.488621 (E_RNA) where: Base-Base interactions energy: -26.399 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.119 local terms energy: -42.970671 where: bonds (distance) C4'-P energy: -6.630 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -9.263 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -165.888883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.888883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.888883 (E_RNA) where: Base-Base interactions energy: -105.626 where: short stacking energy: -46.588 Base-Backbone interact. energy: -0.075 local terms energy: -60.188417 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -175.708430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.708430 (E_RNA) where: Base-Base interactions energy: -110.481 where: short stacking energy: -52.927 Base-Backbone interact. energy: -0.004 local terms energy: -65.223969 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -8.504 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: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -158.325346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.325346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.325346 (E_RNA) where: Base-Base interactions energy: -91.945 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.237 local terms energy: -66.143377 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -9.939 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -165.475873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.475873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.475873 (E_RNA) where: Base-Base interactions energy: -99.065 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.596 local terms energy: -65.814723 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -9.673 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -153.182028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.182028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.182028 (E_RNA) where: Base-Base interactions energy: -91.102 where: short stacking energy: -53.766 Base-Backbone interact. energy: -0.000 local terms energy: -62.080084 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -141.477326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.477326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.477326 (E_RNA) where: Base-Base interactions energy: -92.925 where: short stacking energy: -28.488 Base-Backbone interact. energy: -0.790 local terms energy: -47.762191 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -75.936102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.936102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.936102 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -19.180 Base-Backbone interact. energy: -0.202 local terms energy: -38.632656 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -90.938839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.938839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.938839 (E_RNA) where: Base-Base interactions energy: -48.131 where: short stacking energy: -24.082 Base-Backbone interact. energy: -0.057 local terms energy: -42.751020 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -67.578935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.578935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.578935 (E_RNA) where: Base-Base interactions energy: -25.762 where: short stacking energy: -21.214 Base-Backbone interact. energy: -0.334 local terms energy: -41.483434 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -8.939 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -69.088166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.088166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.088166 (E_RNA) where: Base-Base interactions energy: -25.784 where: short stacking energy: -15.502 Base-Backbone interact. energy: -0.055 local terms energy: -43.249045 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -180.991436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.991436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.991436 (E_RNA) where: Base-Base interactions energy: -117.401 where: short stacking energy: -59.770 Base-Backbone interact. energy: -0.001 local terms energy: -63.589392 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -171.774328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.774328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.774328 (E_RNA) where: Base-Base interactions energy: -107.668 where: short stacking energy: -52.025 Base-Backbone interact. energy: -0.105 local terms energy: -64.001155 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -155.925356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.925356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.925356 (E_RNA) where: Base-Base interactions energy: -93.956 where: short stacking energy: -55.159 Base-Backbone interact. energy: -0.000 local terms energy: -61.969257 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -150.458638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.458638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.458638 (E_RNA) where: Base-Base interactions energy: -91.130 where: short stacking energy: -49.736 Base-Backbone interact. energy: -0.026 local terms energy: -59.302619 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -148.437830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.437830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.437830 (E_RNA) where: Base-Base interactions energy: -93.375 where: short stacking energy: -47.243 Base-Backbone interact. energy: -0.052 local terms energy: -55.010153 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -148.234777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.234777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.234777 (E_RNA) where: Base-Base interactions energy: -86.353 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.072 local terms energy: -61.810694 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -89.521986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.521986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.521986 (E_RNA) where: Base-Base interactions energy: -39.192 where: short stacking energy: -25.871 Base-Backbone interact. energy: 0.865 local terms energy: -51.194843 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -9.735 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -84.580611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.580611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.580611 (E_RNA) where: Base-Base interactions energy: -40.902 where: short stacking energy: -28.065 Base-Backbone interact. energy: -0.307 local terms energy: -43.371306 where: bonds (distance) C4'-P energy: -7.027 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -73.880611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.880611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.880611 (E_RNA) where: Base-Base interactions energy: -30.578 where: short stacking energy: -30.578 Base-Backbone interact. energy: -0.138 local terms energy: -43.164888 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -8.238 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -64.294104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.294104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.294104 (E_RNA) where: Base-Base interactions energy: -24.076 where: short stacking energy: -21.233 Base-Backbone interact. energy: -0.008 local terms energy: -40.210420 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -0.876 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -178.862951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.862951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.862951 (E_RNA) where: Base-Base interactions energy: -107.789 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.011 local terms energy: -71.062148 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -166.035328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.035328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.035328 (E_RNA) where: Base-Base interactions energy: -101.535 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.678 local terms energy: -63.822159 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -162.163934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.163934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.163934 (E_RNA) where: Base-Base interactions energy: -104.070 where: short stacking energy: -62.761 Base-Backbone interact. energy: -0.006 local terms energy: -58.087648 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -155.661555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.661555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.661555 (E_RNA) where: Base-Base interactions energy: -105.282 where: short stacking energy: -42.141 Base-Backbone interact. energy: -0.437 local terms energy: -49.942799 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -2.536 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -159.146515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.146515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.146515 (E_RNA) where: Base-Base interactions energy: -94.899 where: short stacking energy: -45.225 Base-Backbone interact. energy: -0.083 local terms energy: -64.164520 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -7.063 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -149.708131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.708131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.708131 (E_RNA) where: Base-Base interactions energy: -93.368 where: short stacking energy: -50.957 Base-Backbone interact. energy: -0.363 local terms energy: -55.976816 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -14.825 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -81.809981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.809981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.809981 (E_RNA) where: Base-Base interactions energy: -39.947 where: short stacking energy: -32.043 Base-Backbone interact. energy: -0.073 local terms energy: -41.789769 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -6.651 flat angles P-C4'-P energy: -10.099 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -69.345945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.345945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.345945 (E_RNA) where: Base-Base interactions energy: -22.663 where: short stacking energy: -22.514 Base-Backbone interact. energy: -0.202 local terms energy: -46.480620 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -0.949 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: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -92.614454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.614454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.614454 (E_RNA) where: Base-Base interactions energy: -39.195 where: short stacking energy: -31.943 Base-Backbone interact. energy: -0.006 local terms energy: -53.413739 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -7.644 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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -65.712244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.712244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.712244 (E_RNA) where: Base-Base interactions energy: -25.671 where: short stacking energy: -25.671 Base-Backbone interact. energy: -0.103 local terms energy: -39.938773 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -6.682 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -175.021275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.021275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.021275 (E_RNA) where: Base-Base interactions energy: -103.785 where: short stacking energy: -57.926 Base-Backbone interact. energy: -0.059 local terms energy: -71.176628 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -19.394 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -165.182771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.182771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.182771 (E_RNA) where: Base-Base interactions energy: -104.550 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.020 local terms energy: -60.612460 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -10.981 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -175.484735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.484735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.484735 (E_RNA) where: Base-Base interactions energy: -114.942 where: short stacking energy: -48.619 Base-Backbone interact. energy: 0.354 local terms energy: -60.896501 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -14.947 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -165.319261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.319261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.319261 (E_RNA) where: Base-Base interactions energy: -107.336 where: short stacking energy: -67.993 Base-Backbone interact. energy: 0.116 local terms energy: -58.099038 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -151.123776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.123776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.123776 (E_RNA) where: Base-Base interactions energy: -98.799 where: short stacking energy: -40.559 Base-Backbone interact. energy: -0.334 local terms energy: -51.991115 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -142.983773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.983773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.983773 (E_RNA) where: Base-Base interactions energy: -91.923 where: short stacking energy: -46.785 Base-Backbone interact. energy: -0.132 local terms energy: -50.929391 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -71.605508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.605508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.605508 (E_RNA) where: Base-Base interactions energy: -29.684 where: short stacking energy: -20.979 Base-Backbone interact. energy: -0.296 local terms energy: -41.625583 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: 3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -83.711069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.711069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.711069 (E_RNA) where: Base-Base interactions energy: -33.955 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.009 local terms energy: -49.747172 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -83.131785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.131785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.131785 (E_RNA) where: Base-Base interactions energy: -39.203 where: short stacking energy: -37.903 Base-Backbone interact. energy: -0.515 local terms energy: -43.414175 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -5.044 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -67.977170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.977170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.977170 (E_RNA) where: Base-Base interactions energy: -23.809 where: short stacking energy: -23.809 Base-Backbone interact. energy: -0.001 local terms energy: -44.167263 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -1.443 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -180.983628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.983628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.983628 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.038 local terms energy: -62.493994 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -162.876377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.876377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.876377 (E_RNA) where: Base-Base interactions energy: -98.601 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.571 local terms energy: -63.705285 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -7.774 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: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -164.291179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.291179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.291179 (E_RNA) where: Base-Base interactions energy: -102.846 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.061 local terms energy: -61.384366 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -10.160 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -161.924952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.924952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.924952 (E_RNA) where: Base-Base interactions energy: -101.659 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.055 local terms energy: -60.210450 where: bonds (distance) C4'-P energy: -8.341 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -166.286148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.286148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.286148 (E_RNA) where: Base-Base interactions energy: -102.179 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.001 local terms energy: -64.105453 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -15.060 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -136.446972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.446972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.446972 (E_RNA) where: Base-Base interactions energy: -86.842 where: short stacking energy: -35.646 Base-Backbone interact. energy: -0.132 local terms energy: -49.473150 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -10.636 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -85.672977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.672977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.672977 (E_RNA) where: Base-Base interactions energy: -40.611 where: short stacking energy: -31.374 Base-Backbone interact. energy: -0.225 local terms energy: -44.837012 where: bonds (distance) C4'-P energy: -8.224 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -11.470 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -76.780406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.780406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.780406 (E_RNA) where: Base-Base interactions energy: -28.592 where: short stacking energy: -24.938 Base-Backbone interact. energy: -0.100 local terms energy: -48.088335 where: bonds (distance) C4'-P energy: -9.487 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.752 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -72.975802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.975802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.975802 (E_RNA) where: Base-Base interactions energy: -24.367 where: short stacking energy: -20.377 Base-Backbone interact. energy: -0.645 local terms energy: -47.963508 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -75.809074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.809074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.809074 (E_RNA) where: Base-Base interactions energy: -26.890 where: short stacking energy: -26.890 Base-Backbone interact. energy: -0.074 local terms energy: -48.845145 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -174.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.581248 (E_RNA) where: Base-Base interactions energy: -105.466 where: short stacking energy: -56.252 Base-Backbone interact. energy: -0.133 local terms energy: -68.982353 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -182.285437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.285437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.285437 (E_RNA) where: Base-Base interactions energy: -120.127 where: short stacking energy: -58.287 Base-Backbone interact. energy: 0.070 local terms energy: -62.228476 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -15.202 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: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -162.546177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.546177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.546177 (E_RNA) where: Base-Base interactions energy: -102.566 where: short stacking energy: -41.512 Base-Backbone interact. energy: -0.080 local terms energy: -59.899614 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -154.426250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.426250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.426250 (E_RNA) where: Base-Base interactions energy: -94.349 where: short stacking energy: -47.257 Base-Backbone interact. energy: -0.037 local terms energy: -60.040723 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -160.513313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.513313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.513313 (E_RNA) where: Base-Base interactions energy: -99.621 where: short stacking energy: -43.879 Base-Backbone interact. energy: -0.072 local terms energy: -60.820390 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -12.062 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: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -149.544079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.544079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.544079 (E_RNA) where: Base-Base interactions energy: -100.301 where: short stacking energy: -46.576 Base-Backbone interact. energy: -0.188 local terms energy: -49.054999 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -10.023 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -75.378645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.378645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.378645 (E_RNA) where: Base-Base interactions energy: -36.150 where: short stacking energy: -33.558 Base-Backbone interact. energy: -0.544 local terms energy: -38.684601 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -83.664545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.664545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.664545 (E_RNA) where: Base-Base interactions energy: -36.541 where: short stacking energy: -36.541 Base-Backbone interact. energy: 0.279 local terms energy: -47.402328 where: bonds (distance) C4'-P energy: -7.781 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -9.480 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -75.543632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.543632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.543632 (E_RNA) where: Base-Base interactions energy: -22.980 where: short stacking energy: -21.163 Base-Backbone interact. energy: -0.066 local terms energy: -52.496850 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -68.846197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.846197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.846197 (E_RNA) where: Base-Base interactions energy: -36.501 where: short stacking energy: -23.801 Base-Backbone interact. energy: 0.632 local terms energy: -32.976953 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -167.786093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.786093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.786093 (E_RNA) where: Base-Base interactions energy: -99.914 where: short stacking energy: -56.131 Base-Backbone interact. energy: 0.428 local terms energy: -68.299529 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -186.608462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.608462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.608462 (E_RNA) where: Base-Base interactions energy: -120.828 where: short stacking energy: -55.819 Base-Backbone interact. energy: -0.124 local terms energy: -65.656798 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -167.116340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.116340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.116340 (E_RNA) where: Base-Base interactions energy: -98.511 where: short stacking energy: -57.362 Base-Backbone interact. energy: -0.101 local terms energy: -68.504540 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.615 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -161.764594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.764594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.764594 (E_RNA) where: Base-Base interactions energy: -102.636 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.741 local terms energy: -58.387543 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -13.313 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: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -151.276884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.276884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.276884 (E_RNA) where: Base-Base interactions energy: -91.107 where: short stacking energy: -42.715 Base-Backbone interact. energy: -0.671 local terms energy: -59.498230 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -157.102282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.102282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.102282 (E_RNA) where: Base-Base interactions energy: -98.481 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.002 local terms energy: -58.618351 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -11.582 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -76.921604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.921604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.921604 (E_RNA) where: Base-Base interactions energy: -36.254 where: short stacking energy: -23.183 Base-Backbone interact. energy: -0.147 local terms energy: -40.520135 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -10.280 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -73.129747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.129747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.129747 (E_RNA) where: Base-Base interactions energy: -26.489 where: short stacking energy: -19.704 Base-Backbone interact. energy: -1.072 local terms energy: -45.568602 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -9.335 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -5.300 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -69.390527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.390527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.390527 (E_RNA) where: Base-Base interactions energy: -28.302 where: short stacking energy: -27.865 Base-Backbone interact. energy: -0.023 local terms energy: -41.066353 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -62.156437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.156437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.156437 (E_RNA) where: Base-Base interactions energy: -23.421 where: short stacking energy: -18.646 Base-Backbone interact. energy: -0.199 local terms energy: -38.536508 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -5.007 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -183.728715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.728715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.728715 (E_RNA) where: Base-Base interactions energy: -118.541 where: short stacking energy: -49.353 Base-Backbone interact. energy: -0.066 local terms energy: -65.121714 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -161.697792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.697792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.697792 (E_RNA) where: Base-Base interactions energy: -98.443 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.214 local terms energy: -63.040469 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -165.238534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.238534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.238534 (E_RNA) where: Base-Base interactions energy: -95.201 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.002 local terms energy: -70.035225 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -12.117 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: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -158.684276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.684276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.684276 (E_RNA) where: Base-Base interactions energy: -100.169 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.064 local terms energy: -58.451680 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -11.372 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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -142.330852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.330852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.330852 (E_RNA) where: Base-Base interactions energy: -88.297 where: short stacking energy: -40.566 Base-Backbone interact. energy: -0.176 local terms energy: -53.857474 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -5.647 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -147.381942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.381942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.381942 (E_RNA) where: Base-Base interactions energy: -85.780 where: short stacking energy: -45.137 Base-Backbone interact. energy: -0.133 local terms energy: -61.469097 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -78.403579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.403579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.403579 (E_RNA) where: Base-Base interactions energy: -33.243 where: short stacking energy: -33.243 Base-Backbone interact. energy: -0.011 local terms energy: -45.149845 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -9.288 flat angles P-C4'-P energy: -7.966 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -83.645063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.645063 (E_RNA) where: Base-Base interactions energy: -43.163 where: short stacking energy: -28.216 Base-Backbone interact. energy: -0.116 local terms energy: -40.366024 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -4.041 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -69.054188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.054188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.054188 (E_RNA) where: Base-Base interactions energy: -26.633 where: short stacking energy: -13.182 Base-Backbone interact. energy: -0.074 local terms energy: -42.346615 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: 5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -72.659636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.659636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.659636 (E_RNA) where: Base-Base interactions energy: -38.089 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.062 local terms energy: -34.509190 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -0.734 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: 239 Temperature: 0.900000 Total energy: -180.933003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.933003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.933003 (E_RNA) where: Base-Base interactions energy: -116.240 where: short stacking energy: -52.090 Base-Backbone interact. energy: -0.035 local terms energy: -64.658591 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -184.047713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.047713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.047713 (E_RNA) where: Base-Base interactions energy: -113.903 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.090 local terms energy: -70.054721 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -150.253494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.253494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.253494 (E_RNA) where: Base-Base interactions energy: -89.759 where: short stacking energy: -49.526 Base-Backbone interact. energy: -0.002 local terms energy: -60.492982 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -10.286 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -161.971616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.971616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.971616 (E_RNA) where: Base-Base interactions energy: -105.027 where: short stacking energy: -51.597 Base-Backbone interact. energy: 0.414 local terms energy: -57.358593 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -147.362416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.362416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.362416 (E_RNA) where: Base-Base interactions energy: -87.400 where: short stacking energy: -46.045 Base-Backbone interact. energy: -0.002 local terms energy: -59.960132 where: bonds (distance) C4'-P energy: -9.454 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -134.642290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.642290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.642290 (E_RNA) where: Base-Base interactions energy: -80.626 where: short stacking energy: -40.310 Base-Backbone interact. energy: -0.148 local terms energy: -53.868764 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -79.691664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.691664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.691664 (E_RNA) where: Base-Base interactions energy: -31.609 where: short stacking energy: -23.172 Base-Backbone interact. energy: -0.008 local terms energy: -48.074948 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -6.710 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -79.937453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.937453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.937453 (E_RNA) where: Base-Base interactions energy: -24.688 where: short stacking energy: -24.688 Base-Backbone interact. energy: -0.029 local terms energy: -55.219514 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -11.218 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -81.600058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.600058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.600058 (E_RNA) where: Base-Base interactions energy: -42.362 where: short stacking energy: -21.110 Base-Backbone interact. energy: -0.015 local terms energy: -39.223162 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -4.096 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -70.441026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.441026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.441026 (E_RNA) where: Base-Base interactions energy: -27.113 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.283 local terms energy: -43.044652 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -172.350301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.350301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.350301 (E_RNA) where: Base-Base interactions energy: -104.231 where: short stacking energy: -46.771 Base-Backbone interact. energy: -0.308 local terms energy: -67.811151 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -179.634400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.634400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.634400 (E_RNA) where: Base-Base interactions energy: -123.191 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.399 local terms energy: -56.044715 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -10.602 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -174.864523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.864523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.864523 (E_RNA) where: Base-Base interactions energy: -110.200 where: short stacking energy: -59.221 Base-Backbone interact. energy: -0.122 local terms energy: -64.542935 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -4.554 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -148.464455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.464455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.464455 (E_RNA) where: Base-Base interactions energy: -101.183 where: short stacking energy: -51.054 Base-Backbone interact. energy: -0.195 local terms energy: -47.086017 where: bonds (distance) C4'-P energy: -5.524 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -147.767293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.767293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.767293 (E_RNA) where: Base-Base interactions energy: -87.749 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.451 local terms energy: -59.566858 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -151.349465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.349465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.349465 (E_RNA) where: Base-Base interactions energy: -89.723 where: short stacking energy: -41.615 Base-Backbone interact. energy: 1.079 local terms energy: -62.705325 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -91.970718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.970718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.970718 (E_RNA) where: Base-Base interactions energy: -38.214 where: short stacking energy: -25.572 Base-Backbone interact. energy: -0.272 local terms energy: -53.484424 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -8.946 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -8.552 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: 240 Temperature: 1.250000 Total energy: -78.009392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.009392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.009392 (E_RNA) where: Base-Base interactions energy: -35.718 where: short stacking energy: -30.371 Base-Backbone interact. energy: -0.015 local terms energy: -42.275642 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -73.019466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.019466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.019466 (E_RNA) where: Base-Base interactions energy: -26.991 where: short stacking energy: -22.146 Base-Backbone interact. energy: -0.099 local terms energy: -45.929236 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -3.461 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: 240 Temperature: 1.350000 Total energy: -67.792380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.792380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.792380 (E_RNA) where: Base-Base interactions energy: -23.912 where: short stacking energy: -13.937 Base-Backbone interact. energy: -0.011 local terms energy: -43.869052 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: 0.255 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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -175.242387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.242387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.242387 (E_RNA) where: Base-Base interactions energy: -117.713 where: short stacking energy: -56.466 Base-Backbone interact. energy: -0.076 local terms energy: -57.453367 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -181.338533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.338533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.338533 (E_RNA) where: Base-Base interactions energy: -127.512 where: short stacking energy: -49.229 Base-Backbone interact. energy: -0.049 local terms energy: -53.777251 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -7.094 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -174.747721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.747721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.747721 (E_RNA) where: Base-Base interactions energy: -106.721 where: short stacking energy: -54.548 Base-Backbone interact. energy: -0.001 local terms energy: -68.025532 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -17.456 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -148.557248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.557248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.557248 (E_RNA) where: Base-Base interactions energy: -87.486 where: short stacking energy: -47.949 Base-Backbone interact. energy: -0.008 local terms energy: -61.063547 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -9.071 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -7.325 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -148.059245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.059245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.059245 (E_RNA) where: Base-Base interactions energy: -91.609 where: short stacking energy: -46.374 Base-Backbone interact. energy: -0.312 local terms energy: -56.138210 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -163.195118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.195118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.195118 (E_RNA) where: Base-Base interactions energy: -106.957 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.002 local terms energy: -56.236339 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -1.070 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -77.780869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.780869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.780869 (E_RNA) where: Base-Base interactions energy: -41.038 where: short stacking energy: -36.123 Base-Backbone interact. energy: -0.143 local terms energy: -36.600461 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -4.977 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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -80.058829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.058829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.058829 (E_RNA) where: Base-Base interactions energy: -28.880 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.169 local terms energy: -51.009780 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -77.281844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.281844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.281844 (E_RNA) where: Base-Base interactions energy: -35.218 where: short stacking energy: -22.602 Base-Backbone interact. energy: -0.095 local terms energy: -41.968511 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: 0.169 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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -73.417244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.417244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.417244 (E_RNA) where: Base-Base interactions energy: -27.360 where: short stacking energy: -25.702 Base-Backbone interact. energy: -0.138 local terms energy: -45.918429 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -6.061 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -192.315101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.315101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.315101 (E_RNA) where: Base-Base interactions energy: -138.359 where: short stacking energy: -52.385 Base-Backbone interact. energy: -0.087 local terms energy: -53.868909 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -10.656 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -175.513647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.513647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.513647 (E_RNA) where: Base-Base interactions energy: -111.701 where: short stacking energy: -55.481 Base-Backbone interact. energy: 1.645 local terms energy: -65.457049 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -163.423002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.423002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.423002 (E_RNA) where: Base-Base interactions energy: -110.576 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.467 local terms energy: -52.380391 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -11.469 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -153.027245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.027245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.027245 (E_RNA) where: Base-Base interactions energy: -98.862 where: short stacking energy: -55.389 Base-Backbone interact. energy: -0.091 local terms energy: -54.073843 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -11.332 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: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -158.864693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.864693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.864693 (E_RNA) where: Base-Base interactions energy: -98.928 where: short stacking energy: -53.605 Base-Backbone interact. energy: -0.003 local terms energy: -59.933871 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -7.809 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -145.559667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.559667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.559667 (E_RNA) where: Base-Base interactions energy: -92.537 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.018 local terms energy: -53.003890 where: bonds (distance) C4'-P energy: -7.520 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -75.286696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.286696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.286696 (E_RNA) where: Base-Base interactions energy: -31.670 where: short stacking energy: -30.190 Base-Backbone interact. energy: -0.318 local terms energy: -43.298578 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -67.164780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.164780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.164780 (E_RNA) where: Base-Base interactions energy: -20.739 where: short stacking energy: -20.739 Base-Backbone interact. energy: 0.183 local terms energy: -46.608787 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -81.328583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.328583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.328583 (E_RNA) where: Base-Base interactions energy: -35.110 where: short stacking energy: -20.154 Base-Backbone interact. energy: -0.162 local terms energy: -46.057266 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -7.101 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -72.791921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.791921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.791921 (E_RNA) where: Base-Base interactions energy: -32.273 where: short stacking energy: -21.864 Base-Backbone interact. energy: -0.163 local terms energy: -40.356051 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -6.595 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -190.995674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.995674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.995674 (E_RNA) where: Base-Base interactions energy: -131.693 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.201 local terms energy: -59.101565 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -11.075 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -168.234112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.234112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.234112 (E_RNA) where: Base-Base interactions energy: -111.643 where: short stacking energy: -54.144 Base-Backbone interact. energy: -0.393 local terms energy: -56.197786 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -171.745633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.745633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.745633 (E_RNA) where: Base-Base interactions energy: -107.769 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.113 local terms energy: -63.864173 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -10.188 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -147.462018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.462018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.462018 (E_RNA) where: Base-Base interactions energy: -93.366 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.129 local terms energy: -53.966993 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -143.428729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.428729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.428729 (E_RNA) where: Base-Base interactions energy: -84.102 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.767 local terms energy: -58.559945 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -10.080 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -89.436710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.436710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.436710 (E_RNA) where: Base-Base interactions energy: -44.223 where: short stacking energy: -34.465 Base-Backbone interact. energy: -0.019 local terms energy: -45.195005 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -132.154721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.154721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.154721 (E_RNA) where: Base-Base interactions energy: -80.166 where: short stacking energy: -39.097 Base-Backbone interact. energy: 0.189 local terms energy: -52.178024 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -10.204 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -9.769 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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -79.763992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.763992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.763992 (E_RNA) where: Base-Base interactions energy: -30.313 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.283 local terms energy: -49.167919 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -7.312 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -70.505245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.505245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.505245 (E_RNA) where: Base-Base interactions energy: -27.585 where: short stacking energy: -18.192 Base-Backbone interact. energy: 0.153 local terms energy: -43.073850 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -10.719 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -76.735399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.735399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.735399 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.100 local terms energy: -43.657886 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -8.215 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -192.533219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.533219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.533219 (E_RNA) where: Base-Base interactions energy: -125.057 where: short stacking energy: -57.910 Base-Backbone interact. energy: 0.084 local terms energy: -67.560594 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -184.712213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.712213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.712213 (E_RNA) where: Base-Base interactions energy: -111.138 where: short stacking energy: -59.455 Base-Backbone interact. energy: -0.041 local terms energy: -73.533051 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -163.382164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.382164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.382164 (E_RNA) where: Base-Base interactions energy: -104.474 where: short stacking energy: -49.697 Base-Backbone interact. energy: -0.000 local terms energy: -58.908276 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -150.991547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.991547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.991547 (E_RNA) where: Base-Base interactions energy: -95.642 where: short stacking energy: -52.237 Base-Backbone interact. energy: 1.512 local terms energy: -56.861536 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -154.996360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.996360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.996360 (E_RNA) where: Base-Base interactions energy: -99.009 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.020 local terms energy: -55.967696 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -13.915 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -80.790589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.790589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.790589 (E_RNA) where: Base-Base interactions energy: -35.589 where: short stacking energy: -28.505 Base-Backbone interact. energy: -0.526 local terms energy: -44.675927 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -8.773 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -141.204366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.204366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.204366 (E_RNA) where: Base-Base interactions energy: -82.801 where: short stacking energy: -37.855 Base-Backbone interact. energy: -0.109 local terms energy: -58.294014 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -82.466459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.466459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.466459 (E_RNA) where: Base-Base interactions energy: -32.264 where: short stacking energy: -20.992 Base-Backbone interact. energy: -0.107 local terms energy: -50.095283 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -65.741432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.741432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.741432 (E_RNA) where: Base-Base interactions energy: -16.212 where: short stacking energy: -16.212 Base-Backbone interact. energy: -0.204 local terms energy: -49.325533 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -64.718038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.718038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.718038 (E_RNA) where: Base-Base interactions energy: -22.637 where: short stacking energy: -13.481 Base-Backbone interact. energy: -1.047 local terms energy: -41.034020 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: 6.136 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -192.606068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.606068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.606068 (E_RNA) where: Base-Base interactions energy: -127.224 where: short stacking energy: -51.341 Base-Backbone interact. energy: -0.120 local terms energy: -65.262281 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -178.688132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.688132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.688132 (E_RNA) where: Base-Base interactions energy: -115.589 where: short stacking energy: -59.550 Base-Backbone interact. energy: -0.001 local terms energy: -63.097319 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -6.978 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -179.724729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.724729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.724729 (E_RNA) where: Base-Base interactions energy: -114.975 where: short stacking energy: -58.912 Base-Backbone interact. energy: -0.002 local terms energy: -64.747555 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -9.752 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -8.380 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -166.699888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.699888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.699888 (E_RNA) where: Base-Base interactions energy: -104.887 where: short stacking energy: -47.943 Base-Backbone interact. energy: -1.800 local terms energy: -60.012765 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -11.337 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -165.106448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.106448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.106448 (E_RNA) where: Base-Base interactions energy: -101.650 where: short stacking energy: -48.499 Base-Backbone interact. energy: -0.089 local terms energy: -63.367539 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -12.815 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -136.201012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.201012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.201012 (E_RNA) where: Base-Base interactions energy: -72.647 where: short stacking energy: -34.244 Base-Backbone interact. energy: -0.040 local terms energy: -63.514691 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -80.113149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.113149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.113149 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -33.360 Base-Backbone interact. energy: -0.092 local terms energy: -44.750202 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -7.662 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -7.840 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: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -83.254513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.254513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.254513 (E_RNA) where: Base-Base interactions energy: -33.595 where: short stacking energy: -24.416 Base-Backbone interact. energy: -0.028 local terms energy: -49.631944 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -68.707096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.707096 (E_RNA) where: Base-Base interactions energy: -25.490 where: short stacking energy: -22.350 Base-Backbone interact. energy: -0.036 local terms energy: -43.181050 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -60.006967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.006967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.006967 (E_RNA) where: Base-Base interactions energy: -23.058 where: short stacking energy: -21.449 Base-Backbone interact. energy: -0.380 local terms energy: -36.569246 where: bonds (distance) C4'-P energy: -7.872 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -190.199295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.199295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.199295 (E_RNA) where: Base-Base interactions energy: -136.292 where: short stacking energy: -52.341 Base-Backbone interact. energy: -0.158 local terms energy: -53.749224 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -5.395 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: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -177.654464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.654464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.654464 (E_RNA) where: Base-Base interactions energy: -115.527 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.027 local terms energy: -62.101181 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -170.765758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.765758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.765758 (E_RNA) where: Base-Base interactions energy: -112.903 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.027 local terms energy: -57.836183 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -167.490617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.490617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.490617 (E_RNA) where: Base-Base interactions energy: -101.851 where: short stacking energy: -49.744 Base-Backbone interact. energy: -0.005 local terms energy: -65.634671 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -14.913 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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -143.480763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.480763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.480763 (E_RNA) where: Base-Base interactions energy: -85.844 where: short stacking energy: -40.977 Base-Backbone interact. energy: -0.057 local terms energy: -57.579842 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -139.318814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.318814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.318814 (E_RNA) where: Base-Base interactions energy: -87.786 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.240 local terms energy: -51.292801 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -8.964 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -75.166759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.166759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.166759 (E_RNA) where: Base-Base interactions energy: -28.202 where: short stacking energy: -28.202 Base-Backbone interact. energy: -0.014 local terms energy: -46.950329 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -80.328568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.328568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.328568 (E_RNA) where: Base-Base interactions energy: -35.727 where: short stacking energy: -25.888 Base-Backbone interact. energy: -0.072 local terms energy: -44.529655 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -82.435683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.435683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.435683 (E_RNA) where: Base-Base interactions energy: -30.124 where: short stacking energy: -30.124 Base-Backbone interact. energy: -0.019 local terms energy: -52.292891 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -76.224010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.224010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.224010 (E_RNA) where: Base-Base interactions energy: -28.545 where: short stacking energy: -23.681 Base-Backbone interact. energy: -1.100 local terms energy: -46.579298 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -8.589 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -182.526716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.526716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.526716 (E_RNA) where: Base-Base interactions energy: -118.788 where: short stacking energy: -51.966 Base-Backbone interact. energy: -0.104 local terms energy: -63.634254 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -175.228356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.228356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.228356 (E_RNA) where: Base-Base interactions energy: -110.910 where: short stacking energy: -66.756 Base-Backbone interact. energy: 1.101 local terms energy: -65.418550 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -159.451459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.451459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.451459 (E_RNA) where: Base-Base interactions energy: -103.135 where: short stacking energy: -38.661 Base-Backbone interact. energy: -0.006 local terms energy: -56.310594 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -151.891313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.891313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.891313 (E_RNA) where: Base-Base interactions energy: -91.142 where: short stacking energy: -48.321 Base-Backbone interact. energy: 0.124 local terms energy: -60.872671 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -14.260 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -161.305171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.305171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.305171 (E_RNA) where: Base-Base interactions energy: -99.432 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.080 local terms energy: -61.792912 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -135.858239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.858239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.858239 (E_RNA) where: Base-Base interactions energy: -79.997 where: short stacking energy: -40.913 Base-Backbone interact. energy: -0.114 local terms energy: -55.747731 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -76.963118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.963118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.963118 (E_RNA) where: Base-Base interactions energy: -28.001 where: short stacking energy: -28.001 Base-Backbone interact. energy: -0.111 local terms energy: -48.851044 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -72.308263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.308263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.308263 (E_RNA) where: Base-Base interactions energy: -29.952 where: short stacking energy: -19.077 Base-Backbone interact. energy: -0.496 local terms energy: -41.860211 where: bonds (distance) C4'-P energy: -7.768 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -72.107099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.107099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.107099 (E_RNA) where: Base-Base interactions energy: -26.710 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.094 local terms energy: -45.302456 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -8.230 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -63.996997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.996997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.996997 (E_RNA) where: Base-Base interactions energy: -30.559 where: short stacking energy: -24.421 Base-Backbone interact. energy: -0.118 local terms energy: -33.319709 where: bonds (distance) C4'-P energy: -5.442 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -7.170 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -178.466515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.466515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.466515 (E_RNA) where: Base-Base interactions energy: -111.378 where: short stacking energy: -63.716 Base-Backbone interact. energy: -0.596 local terms energy: -66.492647 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.795 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -166.518446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.518446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.518446 (E_RNA) where: Base-Base interactions energy: -111.844 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.030 local terms energy: -54.644645 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -168.689789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.689789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.689789 (E_RNA) where: Base-Base interactions energy: -102.936 where: short stacking energy: -50.392 Base-Backbone interact. energy: -0.068 local terms energy: -65.685756 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -15.814 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -172.489284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.489284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.489284 (E_RNA) where: Base-Base interactions energy: -120.182 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.222 local terms energy: -52.085394 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -151.008453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.008453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.008453 (E_RNA) where: Base-Base interactions energy: -90.783 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.008 local terms energy: -60.218180 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -147.455143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.455143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.455143 (E_RNA) where: Base-Base interactions energy: -92.021 where: short stacking energy: -44.063 Base-Backbone interact. energy: -0.058 local terms energy: -55.376054 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -7.231 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -14.107 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: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -99.190386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.190386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.190386 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.025 local terms energy: -57.781591 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -81.348768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.348768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.348768 (E_RNA) where: Base-Base interactions energy: -36.945 where: short stacking energy: -36.439 Base-Backbone interact. energy: -0.069 local terms energy: -44.334776 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -9.297 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -77.001622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.001622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.001622 (E_RNA) where: Base-Base interactions energy: -35.775 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.100 local terms energy: -41.125921 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -7.674 flat angles P-C4'-P energy: -2.018 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -65.619974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.619974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.619974 (E_RNA) where: Base-Base interactions energy: -25.725 where: short stacking energy: -25.725 Base-Backbone interact. energy: 0.819 local terms energy: -40.714119 where: bonds (distance) C4'-P energy: -7.437 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -5.091 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -188.906985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.906985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.906985 (E_RNA) where: Base-Base interactions energy: -122.593 where: short stacking energy: -65.317 Base-Backbone interact. energy: -0.067 local terms energy: -66.247153 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -179.643955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.643955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.643955 (E_RNA) where: Base-Base interactions energy: -118.097 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.019 local terms energy: -61.527066 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -165.430065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.430065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.430065 (E_RNA) where: Base-Base interactions energy: -100.495 where: short stacking energy: -56.856 Base-Backbone interact. energy: -0.026 local terms energy: -64.908531 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -9.856 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: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -153.367520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.367520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.367520 (E_RNA) where: Base-Base interactions energy: -100.269 where: short stacking energy: -48.395 Base-Backbone interact. energy: -0.319 local terms energy: -52.779132 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -8.193 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -147.954862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.954862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.954862 (E_RNA) where: Base-Base interactions energy: -90.409 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.006 local terms energy: -57.540534 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -12.887 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -153.510550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.510550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.510550 (E_RNA) where: Base-Base interactions energy: -91.198 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.102 local terms energy: -62.211128 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -81.554856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.554856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.554856 (E_RNA) where: Base-Base interactions energy: -33.199 where: short stacking energy: -31.076 Base-Backbone interact. energy: 0.159 local terms energy: -48.514889 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -5.176 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -79.219678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.219678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.219678 (E_RNA) where: Base-Base interactions energy: -42.131 where: short stacking energy: -23.483 Base-Backbone interact. energy: -0.102 local terms energy: -36.986641 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -8.014 flat angles P-C4'-P energy: -2.827 tors. eta vs tors. theta energy: -2.870 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -73.318179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.318179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.318179 (E_RNA) where: Base-Base interactions energy: -26.247 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.001 local terms energy: -47.070399 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -77.491316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.491316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.491316 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.029 local terms energy: -42.342704 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -9.199 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -182.446945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.446945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.446945 (E_RNA) where: Base-Base interactions energy: -122.603 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.003 local terms energy: -59.840500 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -184.651019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.651019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.651019 (E_RNA) where: Base-Base interactions energy: -127.595 where: short stacking energy: -43.203 Base-Backbone interact. energy: -1.018 local terms energy: -56.037731 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -164.099645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.099645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.099645 (E_RNA) where: Base-Base interactions energy: -108.612 where: short stacking energy: -48.826 Base-Backbone interact. energy: -0.369 local terms energy: -55.118163 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -150.073157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.073157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.073157 (E_RNA) where: Base-Base interactions energy: -95.176 where: short stacking energy: -49.181 Base-Backbone interact. energy: -0.005 local terms energy: -54.892939 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -145.347139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.347139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.347139 (E_RNA) where: Base-Base interactions energy: -86.194 where: short stacking energy: -38.684 Base-Backbone interact. energy: 0.185 local terms energy: -59.338080 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -6.215 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -152.336092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.336092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.336092 (E_RNA) where: Base-Base interactions energy: -91.806 where: short stacking energy: -46.440 Base-Backbone interact. energy: -0.085 local terms energy: -60.444701 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -7.281 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: 250 Temperature: 1.200000 Total energy: -86.223842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.223842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.223842 (E_RNA) where: Base-Base interactions energy: -35.741 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.566 local terms energy: -49.916878 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -73.083072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.083072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.083072 (E_RNA) where: Base-Base interactions energy: -26.681 where: short stacking energy: -23.370 Base-Backbone interact. energy: -0.013 local terms energy: -46.389016 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -9.449 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -4.003 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -81.318742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.318742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.318742 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -21.620 Base-Backbone interact. energy: 0.984 local terms energy: -43.749552 where: bonds (distance) C4'-P energy: -9.823 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -73.743169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.743169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.743169 (E_RNA) where: Base-Base interactions energy: -27.458 where: short stacking energy: -23.065 Base-Backbone interact. energy: -0.106 local terms energy: -46.179353 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -6.161 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: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -184.062266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.062266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.062266 (E_RNA) where: Base-Base interactions energy: -116.436 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.121 local terms energy: -67.505548 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -178.011085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.011085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.011085 (E_RNA) where: Base-Base interactions energy: -117.715 where: short stacking energy: -36.693 Base-Backbone interact. energy: -1.347 local terms energy: -58.949110 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -9.701 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -151.818618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.818618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.818618 (E_RNA) where: Base-Base interactions energy: -90.701 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.053 local terms energy: -61.063937 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -152.041946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.041946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.041946 (E_RNA) where: Base-Base interactions energy: -93.992 where: short stacking energy: -40.507 Base-Backbone interact. energy: -0.683 local terms energy: -57.366853 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -9.170 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: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -139.457496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.457496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.457496 (E_RNA) where: Base-Base interactions energy: -81.259 where: short stacking energy: -36.979 Base-Backbone interact. energy: -0.193 local terms energy: -58.005687 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -138.935734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.935734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.935734 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.094 local terms energy: -49.932398 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -87.184985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.184985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.184985 (E_RNA) where: Base-Base interactions energy: -36.417 where: short stacking energy: -36.417 Base-Backbone interact. energy: -0.372 local terms energy: -50.395776 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -6.213 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -73.880366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.880366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.880366 (E_RNA) where: Base-Base interactions energy: -34.439 where: short stacking energy: -30.084 Base-Backbone interact. energy: 0.398 local terms energy: -39.839782 where: bonds (distance) C4'-P energy: -5.962 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -77.926839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.926839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.926839 (E_RNA) where: Base-Base interactions energy: -34.073 where: short stacking energy: -16.885 Base-Backbone interact. energy: 0.892 local terms energy: -44.745790 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -67.643746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.643746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.643746 (E_RNA) where: Base-Base interactions energy: -35.667 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.090 local terms energy: -31.887259 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -3.930 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -174.853479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.853479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.853479 (E_RNA) where: Base-Base interactions energy: -112.468 where: short stacking energy: -52.646 Base-Backbone interact. energy: -0.137 local terms energy: -62.248506 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -11.879 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: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -182.487541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.487541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.487541 (E_RNA) where: Base-Base interactions energy: -112.650 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.007 local terms energy: -69.829861 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -163.928456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.928456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.928456 (E_RNA) where: Base-Base interactions energy: -109.030 where: short stacking energy: -38.128 Base-Backbone interact. energy: -0.849 local terms energy: -54.048811 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -4.598 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -141.237406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.237406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.237406 (E_RNA) where: Base-Base interactions energy: -94.059 where: short stacking energy: -37.227 Base-Backbone interact. energy: -0.429 local terms energy: -46.749637 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -5.665 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -155.776678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.776678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.776678 (E_RNA) where: Base-Base interactions energy: -100.011 where: short stacking energy: -42.390 Base-Backbone interact. energy: -0.218 local terms energy: -55.548247 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -9.164 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -135.601077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.601077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.601077 (E_RNA) where: Base-Base interactions energy: -82.676 where: short stacking energy: -39.601 Base-Backbone interact. energy: 0.129 local terms energy: -53.053471 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -11.654 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -86.509547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.509547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.509547 (E_RNA) where: Base-Base interactions energy: -45.256 where: short stacking energy: -25.078 Base-Backbone interact. energy: -0.323 local terms energy: -40.930902 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -4.812 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -68.318108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.318108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.318108 (E_RNA) where: Base-Base interactions energy: -22.700 where: short stacking energy: -21.669 Base-Backbone interact. energy: -0.070 local terms energy: -45.547466 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -76.250325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.250325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.250325 (E_RNA) where: Base-Base interactions energy: -37.176 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.016 local terms energy: -39.057616 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -0.997 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -70.592719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.592719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.592719 (E_RNA) where: Base-Base interactions energy: -25.450 where: short stacking energy: -24.655 Base-Backbone interact. energy: -0.259 local terms energy: -44.884182 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -173.104269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.104269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.104269 (E_RNA) where: Base-Base interactions energy: -120.794 where: short stacking energy: -55.213 Base-Backbone interact. energy: 1.650 local terms energy: -53.960840 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -5.763 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -171.284254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.284254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.284254 (E_RNA) where: Base-Base interactions energy: -101.736 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.439 local terms energy: -69.108946 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -176.202809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.202809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.202809 (E_RNA) where: Base-Base interactions energy: -115.112 where: short stacking energy: -50.646 Base-Backbone interact. energy: -0.105 local terms energy: -60.986094 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -169.838129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.838129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.838129 (E_RNA) where: Base-Base interactions energy: -102.921 where: short stacking energy: -51.977 Base-Backbone interact. energy: -0.049 local terms energy: -66.868376 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -135.765388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.765388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.765388 (E_RNA) where: Base-Base interactions energy: -87.246 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.838 local terms energy: -47.681428 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -129.498517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.498517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.498517 (E_RNA) where: Base-Base interactions energy: -73.785 where: short stacking energy: -37.391 Base-Backbone interact. energy: 0.010 local terms energy: -55.723813 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -96.760563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.760563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.760563 (E_RNA) where: Base-Base interactions energy: -59.658 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.019 local terms energy: -37.083726 where: bonds (distance) C4'-P energy: -8.713 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -88.534610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.534610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.534610 (E_RNA) where: Base-Base interactions energy: -34.410 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.033 local terms energy: -54.091500 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -8.136 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -10.602 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: 253 Temperature: 1.300000 Total energy: -72.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.428791 (E_RNA) where: Base-Base interactions energy: -28.891 where: short stacking energy: -27.934 Base-Backbone interact. energy: 0.359 local terms energy: -43.896606 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -66.856066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.856066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.856066 (E_RNA) where: Base-Base interactions energy: -25.555 where: short stacking energy: -23.690 Base-Backbone interact. energy: -0.077 local terms energy: -41.224015 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -7.713 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -177.532934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.532934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.532934 (E_RNA) where: Base-Base interactions energy: -107.751 where: short stacking energy: -58.479 Base-Backbone interact. energy: -0.203 local terms energy: -69.578645 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -18.028 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -186.242070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.242070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.242070 (E_RNA) where: Base-Base interactions energy: -118.428 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.000 local terms energy: -67.813505 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -167.987369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.987369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.987369 (E_RNA) where: Base-Base interactions energy: -105.432 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.141 local terms energy: -62.414678 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -12.896 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -161.578257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.578257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.578257 (E_RNA) where: Base-Base interactions energy: -98.567 where: short stacking energy: -56.382 Base-Backbone interact. energy: -0.048 local terms energy: -62.963340 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -15.868 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: 254 Temperature: 1.100000 Total energy: -152.722678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.722678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.722678 (E_RNA) where: Base-Base interactions energy: -98.022 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.281 local terms energy: -54.419622 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -134.628489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.628489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.628489 (E_RNA) where: Base-Base interactions energy: -80.201 where: short stacking energy: -35.711 Base-Backbone interact. energy: -0.014 local terms energy: -54.412972 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -10.943 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -85.314430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.314430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.314430 (E_RNA) where: Base-Base interactions energy: -38.039 where: short stacking energy: -38.039 Base-Backbone interact. energy: -0.232 local terms energy: -47.043801 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -5.514 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: 254 Temperature: 1.250000 Total energy: -75.868096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.868096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.868096 (E_RNA) where: Base-Base interactions energy: -36.206 where: short stacking energy: -22.016 Base-Backbone interact. energy: -0.074 local terms energy: -39.588670 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -7.577 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -81.498409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.498409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.498409 (E_RNA) where: Base-Base interactions energy: -27.002 where: short stacking energy: -27.002 Base-Backbone interact. energy: -0.438 local terms energy: -54.058311 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -69.626059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.626059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.626059 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -13.591 Base-Backbone interact. energy: -0.586 local terms energy: -30.957553 where: bonds (distance) C4'-P energy: -3.971 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -178.135868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.135868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.135868 (E_RNA) where: Base-Base interactions energy: -118.047 where: short stacking energy: -61.278 Base-Backbone interact. energy: -0.003 local terms energy: -60.085396 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -2.919 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -165.873166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.873166 (E_RNA) where: Base-Base interactions energy: -107.150 where: short stacking energy: -36.098 Base-Backbone interact. energy: -0.230 local terms energy: -58.492549 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -176.197698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.197698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.197698 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -59.255 Base-Backbone interact. energy: -0.041 local terms energy: -59.810198 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -14.754 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -166.370437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.370437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.370437 (E_RNA) where: Base-Base interactions energy: -102.830 where: short stacking energy: -47.251 Base-Backbone interact. energy: -0.593 local terms energy: -62.947457 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -145.320043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.320043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.320043 (E_RNA) where: Base-Base interactions energy: -86.539 where: short stacking energy: -38.607 Base-Backbone interact. energy: -0.304 local terms energy: -58.476396 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -137.632339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.632339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.632339 (E_RNA) where: Base-Base interactions energy: -80.210 where: short stacking energy: -47.336 Base-Backbone interact. energy: 0.055 local terms energy: -57.477457 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -9.580 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -100.905940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.905940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.905940 (E_RNA) where: Base-Base interactions energy: -54.811 where: short stacking energy: -33.353 Base-Backbone interact. energy: -0.287 local terms energy: -45.808315 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -74.965884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.965884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.965884 (E_RNA) where: Base-Base interactions energy: -32.515 where: short stacking energy: -29.581 Base-Backbone interact. energy: 1.009 local terms energy: -43.460030 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -66.827927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.827927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.827927 (E_RNA) where: Base-Base interactions energy: -27.706 where: short stacking energy: -22.816 Base-Backbone interact. energy: -0.027 local terms energy: -39.094754 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -5.023 flat angles P-C4'-P energy: -3.085 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -68.515350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.515350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.515350 (E_RNA) where: Base-Base interactions energy: -31.521 where: short stacking energy: -14.791 Base-Backbone interact. energy: -0.261 local terms energy: -36.733092 where: bonds (distance) C4'-P energy: -4.809 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -177.321828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.321828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.321828 (E_RNA) where: Base-Base interactions energy: -116.284 where: short stacking energy: -57.791 Base-Backbone interact. energy: 0.411 local terms energy: -61.448098 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -159.414010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.414010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.414010 (E_RNA) where: Base-Base interactions energy: -95.653 where: short stacking energy: -39.149 Base-Backbone interact. energy: -0.019 local terms energy: -63.741870 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -10.732 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -174.705769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.705769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.705769 (E_RNA) where: Base-Base interactions energy: -109.324 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.001 local terms energy: -65.381193 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -154.921159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.921159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.921159 (E_RNA) where: Base-Base interactions energy: -97.307 where: short stacking energy: -53.248 Base-Backbone interact. energy: -0.015 local terms energy: -57.599659 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -144.278985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.278985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.278985 (E_RNA) where: Base-Base interactions energy: -95.200 where: short stacking energy: -34.730 Base-Backbone interact. energy: -0.114 local terms energy: -48.965269 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -10.094 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -136.238528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.238528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.238528 (E_RNA) where: Base-Base interactions energy: -88.197 where: short stacking energy: -48.159 Base-Backbone interact. energy: -0.302 local terms energy: -47.739130 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -77.980857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.980857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.980857 (E_RNA) where: Base-Base interactions energy: -29.005 where: short stacking energy: -28.770 Base-Backbone interact. energy: -0.105 local terms energy: -48.870307 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -10.266 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -84.742379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.742379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.742379 (E_RNA) where: Base-Base interactions energy: -38.495 where: short stacking energy: -33.591 Base-Backbone interact. energy: 0.618 local terms energy: -46.864597 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -6.040 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: 256 Temperature: 1.300000 Total energy: -88.815603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.815603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.815603 (E_RNA) where: Base-Base interactions energy: -48.988 where: short stacking energy: -22.701 Base-Backbone interact. energy: -0.265 local terms energy: -39.562488 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -75.948879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.948879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.948879 (E_RNA) where: Base-Base interactions energy: -36.129 where: short stacking energy: -36.129 Base-Backbone interact. energy: 2.015 local terms energy: -41.835818 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -6.526 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: 257 Temperature: 0.900000 Total energy: -177.303095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.303095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.303095 (E_RNA) where: Base-Base interactions energy: -111.811 where: short stacking energy: -57.140 Base-Backbone interact. energy: -0.325 local terms energy: -65.166792 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -10.057 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -173.729769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.729769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.729769 (E_RNA) where: Base-Base interactions energy: -112.639 where: short stacking energy: -54.632 Base-Backbone interact. energy: -0.085 local terms energy: -61.005830 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -154.017393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.017393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.017393 (E_RNA) where: Base-Base interactions energy: -99.077 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.091 local terms energy: -54.849208 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -8.656 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -9.277 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: 257 Temperature: 1.050000 Total energy: -157.242189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.242189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.242189 (E_RNA) where: Base-Base interactions energy: -97.386 where: short stacking energy: -45.823 Base-Backbone interact. energy: -0.417 local terms energy: -59.439480 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -8.885 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -151.560375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.560375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.560375 (E_RNA) where: Base-Base interactions energy: -90.190 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.309 local terms energy: -61.061653 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.857 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -153.402259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.402259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.402259 (E_RNA) where: Base-Base interactions energy: -93.316 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.196 local terms energy: -59.890476 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -80.196924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.196924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.196924 (E_RNA) where: Base-Base interactions energy: -34.710 where: short stacking energy: -33.119 Base-Backbone interact. energy: -0.008 local terms energy: -45.478828 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -86.524253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.524253 (E_RNA) where: Base-Base interactions energy: -37.215 where: short stacking energy: -37.215 Base-Backbone interact. energy: -0.031 local terms energy: -49.277678 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -72.863496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.863496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.863496 (E_RNA) where: Base-Base interactions energy: -26.730 where: short stacking energy: -14.130 Base-Backbone interact. energy: -0.490 local terms energy: -45.643279 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -65.354175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.354175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.354175 (E_RNA) where: Base-Base interactions energy: -24.036 where: short stacking energy: -20.236 Base-Backbone interact. energy: 0.211 local terms energy: -41.529135 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -172.480999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.480999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.480999 (E_RNA) where: Base-Base interactions energy: -111.549 where: short stacking energy: -54.670 Base-Backbone interact. energy: -0.002 local terms energy: -60.930140 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -174.777153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.777153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.777153 (E_RNA) where: Base-Base interactions energy: -115.625 where: short stacking energy: -60.850 Base-Backbone interact. energy: -0.110 local terms energy: -59.042152 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -148.054849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.054849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.054849 (E_RNA) where: Base-Base interactions energy: -89.094 where: short stacking energy: -49.578 Base-Backbone interact. energy: -0.188 local terms energy: -58.772444 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -10.226 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -158.276140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.276140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.276140 (E_RNA) where: Base-Base interactions energy: -99.306 where: short stacking energy: -48.367 Base-Backbone interact. energy: -0.411 local terms energy: -58.559004 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -150.648537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.648537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.648537 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -44.258 Base-Backbone interact. energy: -0.106 local terms energy: -58.892803 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -144.752961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.752961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.752961 (E_RNA) where: Base-Base interactions energy: -87.782 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.094 local terms energy: -56.877234 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -86.007157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.007157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.007157 (E_RNA) where: Base-Base interactions energy: -48.617 where: short stacking energy: -13.382 Base-Backbone interact. energy: -0.359 local terms energy: -37.030982 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -10.023 flat angles C4'-P-C4' energy: -10.130 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -76.067768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.067768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.067768 (E_RNA) where: Base-Base interactions energy: -31.368 where: short stacking energy: -26.862 Base-Backbone interact. energy: -0.056 local terms energy: -44.643865 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -72.811144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.811144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.811144 (E_RNA) where: Base-Base interactions energy: -24.106 where: short stacking energy: -24.106 Base-Backbone interact. energy: -0.049 local terms energy: -48.656222 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -64.544082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.544082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.544082 (E_RNA) where: Base-Base interactions energy: -25.870 where: short stacking energy: -21.159 Base-Backbone interact. energy: -0.126 local terms energy: -38.548216 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -170.716746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.716746 (E_RNA) where: Base-Base interactions energy: -106.675 where: short stacking energy: -58.327 Base-Backbone interact. energy: -2.054 local terms energy: -61.987975 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -15.275 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: 259 Temperature: 0.950000 Total energy: -167.401054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.401054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.401054 (E_RNA) where: Base-Base interactions energy: -101.170 where: short stacking energy: -56.955 Base-Backbone interact. energy: -0.033 local terms energy: -66.197711 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -156.299879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.299879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.299879 (E_RNA) where: Base-Base interactions energy: -92.783 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.053 local terms energy: -63.464172 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -152.242072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.242072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.242072 (E_RNA) where: Base-Base interactions energy: -95.261 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.574 local terms energy: -56.407045 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -157.328118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.328118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.328118 (E_RNA) where: Base-Base interactions energy: -97.951 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.246 local terms energy: -59.131298 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -140.481805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.481805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.481805 (E_RNA) where: Base-Base interactions energy: -89.668 where: short stacking energy: -40.841 Base-Backbone interact. energy: -0.054 local terms energy: -50.760077 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -84.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.243040 (E_RNA) where: Base-Base interactions energy: -34.210 where: short stacking energy: -33.495 Base-Backbone interact. energy: 2.617 local terms energy: -52.650250 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -69.714958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.714958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.714958 (E_RNA) where: Base-Base interactions energy: -17.575 where: short stacking energy: -17.279 Base-Backbone interact. energy: -0.056 local terms energy: -52.084489 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -71.796981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.796981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.796981 (E_RNA) where: Base-Base interactions energy: -23.547 where: short stacking energy: -23.547 Base-Backbone interact. energy: -0.002 local terms energy: -48.248166 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -7.308 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -80.974125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.974125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.974125 (E_RNA) where: Base-Base interactions energy: -29.416 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.002 local terms energy: -51.555512 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -7.257 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -9.459 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: 260 Temperature: 0.900000 Total energy: -178.256864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.256864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.256864 (E_RNA) where: Base-Base interactions energy: -116.212 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.102 local terms energy: -61.942502 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -5.891 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -171.041741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.041741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.041741 (E_RNA) where: Base-Base interactions energy: -105.440 where: short stacking energy: -58.885 Base-Backbone interact. energy: -0.040 local terms energy: -65.561911 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -17.360 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: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -167.925660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.925660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.925660 (E_RNA) where: Base-Base interactions energy: -113.167 where: short stacking energy: -44.522 Base-Backbone interact. energy: -0.282 local terms energy: -54.476440 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -152.271128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.271128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.271128 (E_RNA) where: Base-Base interactions energy: -91.691 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.025 local terms energy: -60.555393 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -149.267664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.267664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.267664 (E_RNA) where: Base-Base interactions energy: -93.520 where: short stacking energy: -44.961 Base-Backbone interact. energy: -0.115 local terms energy: -55.631998 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -136.435746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.435746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.435746 (E_RNA) where: Base-Base interactions energy: -82.276 where: short stacking energy: -43.661 Base-Backbone interact. energy: -0.006 local terms energy: -54.153835 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -81.836292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.836292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.836292 (E_RNA) where: Base-Base interactions energy: -30.082 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.204 local terms energy: -51.550163 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -64.613329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.613329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.613329 (E_RNA) where: Base-Base interactions energy: -22.610 where: short stacking energy: -13.464 Base-Backbone interact. energy: -0.581 local terms energy: -41.422154 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -64.080954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.080954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.080954 (E_RNA) where: Base-Base interactions energy: -19.231 where: short stacking energy: -19.231 Base-Backbone interact. energy: -0.289 local terms energy: -44.561082 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -4.732 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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -73.339780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.339780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.339780 (E_RNA) where: Base-Base interactions energy: -27.632 where: short stacking energy: -26.537 Base-Backbone interact. energy: -0.191 local terms energy: -45.516010 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -170.871217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.871217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.871217 (E_RNA) where: Base-Base interactions energy: -108.181 where: short stacking energy: -53.556 Base-Backbone interact. energy: 0.171 local terms energy: -62.861553 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -172.707620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.707620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.707620 (E_RNA) where: Base-Base interactions energy: -113.756 where: short stacking energy: -44.736 Base-Backbone interact. energy: -0.054 local terms energy: -58.898096 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -9.289 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -169.975437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.975437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.975437 (E_RNA) where: Base-Base interactions energy: -108.306 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.126 local terms energy: -61.542601 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -9.279 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -18.689 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -156.493487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.493487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.493487 (E_RNA) where: Base-Base interactions energy: -96.499 where: short stacking energy: -53.652 Base-Backbone interact. energy: -0.279 local terms energy: -59.715944 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -10.382 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -133.059613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.059613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.059613 (E_RNA) where: Base-Base interactions energy: -78.197 where: short stacking energy: -43.916 Base-Backbone interact. energy: -0.235 local terms energy: -54.627311 where: bonds (distance) C4'-P energy: -8.763 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -136.147148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.147148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.147148 (E_RNA) where: Base-Base interactions energy: -81.459 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.541 local terms energy: -54.147081 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -9.636 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -82.948515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.948515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.948515 (E_RNA) where: Base-Base interactions energy: -33.120 where: short stacking energy: -30.936 Base-Backbone interact. energy: -0.017 local terms energy: -49.811579 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -88.020254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.020254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.020254 (E_RNA) where: Base-Base interactions energy: -42.421 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.126 local terms energy: -45.472587 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -70.765058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.765058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.765058 (E_RNA) where: Base-Base interactions energy: -36.167 where: short stacking energy: -22.623 Base-Backbone interact. energy: -0.268 local terms energy: -34.329318 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: 0.712 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: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -75.804554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.804554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.804554 (E_RNA) where: Base-Base interactions energy: -34.383 where: short stacking energy: -32.531 Base-Backbone interact. energy: -0.135 local terms energy: -41.286428 where: bonds (distance) C4'-P energy: -2.843 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -6.361 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -182.251742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.251742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.251742 (E_RNA) where: Base-Base interactions energy: -125.480 where: short stacking energy: -41.295 Base-Backbone interact. energy: -0.357 local terms energy: -56.414761 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -8.765 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: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -171.020794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.020794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.020794 (E_RNA) where: Base-Base interactions energy: -111.686 where: short stacking energy: -63.067 Base-Backbone interact. energy: 1.391 local terms energy: -60.725832 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -159.664892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.664892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.664892 (E_RNA) where: Base-Base interactions energy: -96.198 where: short stacking energy: -53.055 Base-Backbone interact. energy: -0.091 local terms energy: -63.375735 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -161.472405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.472405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.472405 (E_RNA) where: Base-Base interactions energy: -103.118 where: short stacking energy: -43.687 Base-Backbone interact. energy: -0.060 local terms energy: -58.294475 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -140.530571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.530571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.530571 (E_RNA) where: Base-Base interactions energy: -88.545 where: short stacking energy: -48.653 Base-Backbone interact. energy: -0.162 local terms energy: -51.824000 where: bonds (distance) C4'-P energy: -6.610 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -126.896573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.896573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.896573 (E_RNA) where: Base-Base interactions energy: -76.785 where: short stacking energy: -32.057 Base-Backbone interact. energy: -0.373 local terms energy: -49.737711 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -8.182 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -82.643146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.643146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.643146 (E_RNA) where: Base-Base interactions energy: -32.307 where: short stacking energy: -32.307 Base-Backbone interact. energy: -0.107 local terms energy: -50.229276 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -9.400 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -76.949856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.949856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.949856 (E_RNA) where: Base-Base interactions energy: -30.582 where: short stacking energy: -24.181 Base-Backbone interact. energy: -0.063 local terms energy: -46.305233 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: 1.193 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -78.450126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.450126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.450126 (E_RNA) where: Base-Base interactions energy: -35.951 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.249 local terms energy: -42.249882 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -6.593 flat angles P-C4'-P energy: -8.563 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -64.026333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.026333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.026333 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -26.298 Base-Backbone interact. energy: -0.569 local terms energy: -33.492801 where: bonds (distance) C4'-P energy: -9.259 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -182.543585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.543585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.543585 (E_RNA) where: Base-Base interactions energy: -127.281 where: short stacking energy: -51.231 Base-Backbone interact. energy: -0.261 local terms energy: -55.002532 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -154.063303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.063303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.063303 (E_RNA) where: Base-Base interactions energy: -96.634 where: short stacking energy: -50.079 Base-Backbone interact. energy: -0.826 local terms energy: -56.603354 where: bonds (distance) C4'-P energy: -7.533 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -7.416 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -178.525782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.525782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.525782 (E_RNA) where: Base-Base interactions energy: -116.362 where: short stacking energy: -60.919 Base-Backbone interact. energy: -0.001 local terms energy: -62.162556 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -9.585 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -145.017417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.017417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.017417 (E_RNA) where: Base-Base interactions energy: -89.675 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.001 local terms energy: -55.341497 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -6.682 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: 263 Temperature: 1.100000 Total energy: -162.204102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.204102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.204102 (E_RNA) where: Base-Base interactions energy: -104.483 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.005 local terms energy: -57.715821 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -13.007 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -150.459009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.459009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.459009 (E_RNA) where: Base-Base interactions energy: -92.716 where: short stacking energy: -52.480 Base-Backbone interact. energy: -0.065 local terms energy: -57.677683 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -8.610 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -87.925766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.925766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.925766 (E_RNA) where: Base-Base interactions energy: -38.286 where: short stacking energy: -38.286 Base-Backbone interact. energy: -0.038 local terms energy: -49.601413 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -7.856 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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -69.986870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.986870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.986870 (E_RNA) where: Base-Base interactions energy: -22.880 where: short stacking energy: -22.880 Base-Backbone interact. energy: -0.063 local terms energy: -47.043895 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -77.501166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.501166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.501166 (E_RNA) where: Base-Base interactions energy: -31.666 where: short stacking energy: -31.666 Base-Backbone interact. energy: -0.005 local terms energy: -45.830381 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -78.094571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.094571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.094571 (E_RNA) where: Base-Base interactions energy: -38.299 where: short stacking energy: -23.216 Base-Backbone interact. energy: -0.136 local terms energy: -39.660176 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -183.612403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.612403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.612403 (E_RNA) where: Base-Base interactions energy: -118.076 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.089 local terms energy: -65.447901 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -11.598 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -157.256596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.256596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.256596 (E_RNA) where: Base-Base interactions energy: -91.908 where: short stacking energy: -51.328 Base-Backbone interact. energy: -0.039 local terms energy: -65.308979 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -12.638 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -151.971256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.971256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.971256 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -48.403 Base-Backbone interact. energy: -0.000 local terms energy: -54.387935 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -15.907 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -168.456649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.456649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.456649 (E_RNA) where: Base-Base interactions energy: -99.685 where: short stacking energy: -61.168 Base-Backbone interact. energy: -0.013 local terms energy: -68.759281 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -159.739389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.739389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.739389 (E_RNA) where: Base-Base interactions energy: -99.940 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.465 local terms energy: -59.334458 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -159.055668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.055668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.055668 (E_RNA) where: Base-Base interactions energy: -100.216 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.009 local terms energy: -58.831219 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -6.099 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -83.934300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.934300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.934300 (E_RNA) where: Base-Base interactions energy: -37.153 where: short stacking energy: -24.701 Base-Backbone interact. energy: -0.209 local terms energy: -46.571501 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -0.689 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: 264 Temperature: 1.250000 Total energy: -74.599286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.599286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.599286 (E_RNA) where: Base-Base interactions energy: -34.997 where: short stacking energy: -28.200 Base-Backbone interact. energy: -0.025 local terms energy: -39.577430 where: bonds (distance) C4'-P energy: -7.491 bonds (distance) P-C4' energy: -8.512 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -83.111847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.111847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.111847 (E_RNA) where: Base-Base interactions energy: -46.268 where: short stacking energy: -21.035 Base-Backbone interact. energy: -0.229 local terms energy: -36.614905 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -10.025 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -73.033854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.033854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.033854 (E_RNA) where: Base-Base interactions energy: -29.584 where: short stacking energy: -27.679 Base-Backbone interact. energy: -0.170 local terms energy: -43.279732 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -7.267 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -177.091737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.091737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.091737 (E_RNA) where: Base-Base interactions energy: -120.640 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.021 local terms energy: -56.430944 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -175.779991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.779991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.779991 (E_RNA) where: Base-Base interactions energy: -113.667 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.053 local terms energy: -62.059624 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -16.737 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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -157.884551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.884551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.884551 (E_RNA) where: Base-Base interactions energy: -98.743 where: short stacking energy: -45.900 Base-Backbone interact. energy: -0.023 local terms energy: -59.118443 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -150.384385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.384385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.384385 (E_RNA) where: Base-Base interactions energy: -89.205 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.016 local terms energy: -61.163663 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -159.714922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.714922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.714922 (E_RNA) where: Base-Base interactions energy: -96.773 where: short stacking energy: -57.518 Base-Backbone interact. energy: -0.065 local terms energy: -62.876790 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -13.784 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -143.560234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.560234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.560234 (E_RNA) where: Base-Base interactions energy: -91.280 where: short stacking energy: -35.015 Base-Backbone interact. energy: -0.487 local terms energy: -51.792762 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -91.896790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.896790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.896790 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.116 local terms energy: -49.795676 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -4.586 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -78.041986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.041986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.041986 (E_RNA) where: Base-Base interactions energy: -29.549 where: short stacking energy: -21.428 Base-Backbone interact. energy: -0.042 local terms energy: -48.451426 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -67.479232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.479232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.479232 (E_RNA) where: Base-Base interactions energy: -17.457 where: short stacking energy: -17.457 Base-Backbone interact. energy: -0.038 local terms energy: -49.984095 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -73.244037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.244037 (E_RNA) where: Base-Base interactions energy: -30.256 where: short stacking energy: -15.684 Base-Backbone interact. energy: -0.522 local terms energy: -42.465082 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -180.011790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.011790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.011790 (E_RNA) where: Base-Base interactions energy: -120.849 where: short stacking energy: -52.919 Base-Backbone interact. energy: -0.098 local terms energy: -59.064800 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -175.143000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.143000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.143000 (E_RNA) where: Base-Base interactions energy: -103.709 where: short stacking energy: -60.625 Base-Backbone interact. energy: -0.031 local terms energy: -71.402699 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -11.321 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: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -152.491910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.491910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.491910 (E_RNA) where: Base-Base interactions energy: -86.588 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.032 local terms energy: -65.871653 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -8.556 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -157.123612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.123612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.123612 (E_RNA) where: Base-Base interactions energy: -105.808 where: short stacking energy: -35.707 Base-Backbone interact. energy: 0.844 local terms energy: -52.159793 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -150.921270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.921270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.921270 (E_RNA) where: Base-Base interactions energy: -100.403 where: short stacking energy: -54.009 Base-Backbone interact. energy: -0.139 local terms energy: -50.378886 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -4.705 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -9.834 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: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -149.420329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.420329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.420329 (E_RNA) where: Base-Base interactions energy: -94.182 where: short stacking energy: -51.402 Base-Backbone interact. energy: -0.002 local terms energy: -55.236313 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -2.851 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -81.547001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.547001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.547001 (E_RNA) where: Base-Base interactions energy: -30.596 where: short stacking energy: -22.488 Base-Backbone interact. energy: -0.026 local terms energy: -50.924404 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -96.028926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.028926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.028926 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -32.209 Base-Backbone interact. energy: 1.933 local terms energy: -48.524277 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -8.962 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -6.815 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -96.067158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.067158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.067158 (E_RNA) where: Base-Base interactions energy: -55.889 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.556 local terms energy: -39.621484 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -70.380761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.380761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.380761 (E_RNA) where: Base-Base interactions energy: -24.956 where: short stacking energy: -22.341 Base-Backbone interact. energy: -1.303 local terms energy: -44.121573 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -179.655536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.655536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.655536 (E_RNA) where: Base-Base interactions energy: -119.643 where: short stacking energy: -52.196 Base-Backbone interact. energy: -0.007 local terms energy: -60.005013 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -174.183913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.183913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.183913 (E_RNA) where: Base-Base interactions energy: -107.717 where: short stacking energy: -53.781 Base-Backbone interact. energy: -0.002 local terms energy: -66.465010 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -156.661188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.661188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.661188 (E_RNA) where: Base-Base interactions energy: -100.491 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.267 local terms energy: -55.902886 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -14.349 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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -151.966917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.966917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.966917 (E_RNA) where: Base-Base interactions energy: -103.549 where: short stacking energy: -32.316 Base-Backbone interact. energy: 0.525 local terms energy: -48.943319 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -162.528597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.528597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.528597 (E_RNA) where: Base-Base interactions energy: -97.786 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.723 local terms energy: -64.019190 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -147.532152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.532152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.532152 (E_RNA) where: Base-Base interactions energy: -86.724 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.001 local terms energy: -60.807036 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -13.816 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -81.266959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.266959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.266959 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -28.632 Base-Backbone interact. energy: 1.813 local terms energy: -49.103897 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -6.787 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -81.112932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.112932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.112932 (E_RNA) where: Base-Base interactions energy: -34.543 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.334 local terms energy: -46.235705 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -73.562953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.562953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.562953 (E_RNA) where: Base-Base interactions energy: -29.371 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.355 local terms energy: -43.836337 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -69.613280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.613280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.613280 (E_RNA) where: Base-Base interactions energy: -25.861 where: short stacking energy: -25.861 Base-Backbone interact. energy: -0.085 local terms energy: -43.667589 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -2.154 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -6.658 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -177.058831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.058831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.058831 (E_RNA) where: Base-Base interactions energy: -111.618 where: short stacking energy: -64.096 Base-Backbone interact. energy: -0.001 local terms energy: -65.439544 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -9.360 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: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -172.007168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.007168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.007168 (E_RNA) where: Base-Base interactions energy: -113.637 where: short stacking energy: -48.944 Base-Backbone interact. energy: -0.081 local terms energy: -58.289089 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -161.716982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.716982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.716982 (E_RNA) where: Base-Base interactions energy: -104.184 where: short stacking energy: -40.893 Base-Backbone interact. energy: -0.176 local terms energy: -57.357167 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -158.139937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.139937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.139937 (E_RNA) where: Base-Base interactions energy: -95.426 where: short stacking energy: -51.080 Base-Backbone interact. energy: -0.019 local terms energy: -62.694974 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -8.504 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -162.122231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.122231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.122231 (E_RNA) where: Base-Base interactions energy: -106.485 where: short stacking energy: -47.519 Base-Backbone interact. energy: -0.108 local terms energy: -55.528588 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -10.136 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -134.340876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.340876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.340876 (E_RNA) where: Base-Base interactions energy: -83.455 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.045 local terms energy: -50.840644 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -73.032475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.032475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.032475 (E_RNA) where: Base-Base interactions energy: -34.300 where: short stacking energy: -20.887 Base-Backbone interact. energy: -0.358 local terms energy: -38.374602 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -6.645 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: 3.586 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -69.971559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.971559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.971559 (E_RNA) where: Base-Base interactions energy: -34.290 where: short stacking energy: -19.644 Base-Backbone interact. energy: -0.360 local terms energy: -35.321738 where: bonds (distance) C4'-P energy: -5.173 bonds (distance) P-C4' energy: -9.875 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -72.695954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.695954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.695954 (E_RNA) where: Base-Base interactions energy: -31.104 where: short stacking energy: -25.741 Base-Backbone interact. energy: -0.144 local terms energy: -41.448721 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -63.465333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.465333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.465333 (E_RNA) where: Base-Base interactions energy: -26.078 where: short stacking energy: -26.078 Base-Backbone interact. energy: -0.113 local terms energy: -37.273752 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -162.716681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.716681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.716681 (E_RNA) where: Base-Base interactions energy: -104.662 where: short stacking energy: -38.410 Base-Backbone interact. energy: -0.265 local terms energy: -57.790422 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -11.949 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -177.014960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.014960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.014960 (E_RNA) where: Base-Base interactions energy: -117.942 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.124 local terms energy: -58.949167 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -155.272381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.272381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.272381 (E_RNA) where: Base-Base interactions energy: -101.677 where: short stacking energy: -47.746 Base-Backbone interact. energy: -0.111 local terms energy: -53.484375 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -152.916228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.916228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.916228 (E_RNA) where: Base-Base interactions energy: -96.745 where: short stacking energy: -52.163 Base-Backbone interact. energy: -0.666 local terms energy: -55.505205 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -146.953899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.953899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.953899 (E_RNA) where: Base-Base interactions energy: -103.234 where: short stacking energy: -36.242 Base-Backbone interact. energy: -0.103 local terms energy: -43.616688 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -10.005 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -4.889 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -140.399174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.399174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.399174 (E_RNA) where: Base-Base interactions energy: -83.067 where: short stacking energy: -47.350 Base-Backbone interact. energy: -0.102 local terms energy: -57.229446 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -84.867657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.867657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.867657 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -28.591 Base-Backbone interact. energy: -0.782 local terms energy: -50.728864 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -75.584288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.584288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.584288 (E_RNA) where: Base-Base interactions energy: -30.330 where: short stacking energy: -25.993 Base-Backbone interact. energy: -0.080 local terms energy: -45.174382 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -7.900 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -8.907 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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -73.965698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.965698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.965698 (E_RNA) where: Base-Base interactions energy: -27.205 where: short stacking energy: -27.205 Base-Backbone interact. energy: -0.159 local terms energy: -46.601884 where: bonds (distance) C4'-P energy: -6.162 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -75.714742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.714742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.714742 (E_RNA) where: Base-Base interactions energy: -26.640 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.088 local terms energy: -48.986172 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -5.802 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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -174.545186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.545186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.545186 (E_RNA) where: Base-Base interactions energy: -120.666 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.624 local terms energy: -53.255516 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -177.353874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.353874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.353874 (E_RNA) where: Base-Base interactions energy: -113.865 where: short stacking energy: -61.289 Base-Backbone interact. energy: -0.000 local terms energy: -63.489142 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -17.024 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -166.849011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.849011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.849011 (E_RNA) where: Base-Base interactions energy: -106.606 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.263 local terms energy: -59.979856 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -8.473 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -154.793441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.793441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.793441 (E_RNA) where: Base-Base interactions energy: -91.099 where: short stacking energy: -48.047 Base-Backbone interact. energy: -0.848 local terms energy: -62.845959 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -12.801 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: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -159.122973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.122973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.122973 (E_RNA) where: Base-Base interactions energy: -112.256 where: short stacking energy: -36.108 Base-Backbone interact. energy: -0.126 local terms energy: -46.741013 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -5.059 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: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -149.690542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.690542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.690542 (E_RNA) where: Base-Base interactions energy: -91.894 where: short stacking energy: -39.033 Base-Backbone interact. energy: -0.070 local terms energy: -57.726316 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -80.024859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.024859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.024859 (E_RNA) where: Base-Base interactions energy: -29.772 where: short stacking energy: -29.772 Base-Backbone interact. energy: -0.003 local terms energy: -50.249692 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -9.167 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -87.471521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.471521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.471521 (E_RNA) where: Base-Base interactions energy: -43.622 where: short stacking energy: -28.940 Base-Backbone interact. energy: 1.231 local terms energy: -45.081434 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -73.141927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.141927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.141927 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.054 local terms energy: -43.100422 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -69.090641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.090641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.090641 (E_RNA) where: Base-Base interactions energy: -22.721 where: short stacking energy: -22.721 Base-Backbone interact. energy: -0.185 local terms energy: -46.184568 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -3.786 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: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -178.606376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.606376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.606376 (E_RNA) where: Base-Base interactions energy: -121.759 where: short stacking energy: -48.132 Base-Backbone interact. energy: -0.617 local terms energy: -56.231326 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -175.238634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.238634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.238634 (E_RNA) where: Base-Base interactions energy: -114.288 where: short stacking energy: -53.072 Base-Backbone interact. energy: -0.430 local terms energy: -60.521012 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -170.569227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.569227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.569227 (E_RNA) where: Base-Base interactions energy: -107.292 where: short stacking energy: -56.363 Base-Backbone interact. energy: -0.010 local terms energy: -63.266594 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -171.129185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.129185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.129185 (E_RNA) where: Base-Base interactions energy: -103.510 where: short stacking energy: -58.320 Base-Backbone interact. energy: -1.239 local terms energy: -66.380120 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -19.422 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -154.493130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.493130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.493130 (E_RNA) where: Base-Base interactions energy: -92.767 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.043 local terms energy: -61.683089 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -10.121 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -80.688295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.688295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.688295 (E_RNA) where: Base-Base interactions energy: -38.081 where: short stacking energy: -23.531 Base-Backbone interact. energy: -0.711 local terms energy: -41.896354 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -141.368827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.368827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.368827 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -44.415 Base-Backbone interact. energy: 2.717 local terms energy: -56.378953 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -80.850262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.850262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.850262 (E_RNA) where: Base-Base interactions energy: -43.056 where: short stacking energy: -15.471 Base-Backbone interact. energy: -0.162 local terms energy: -37.633026 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -2.157 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -67.465916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.465916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.465916 (E_RNA) where: Base-Base interactions energy: -19.987 where: short stacking energy: -19.987 Base-Backbone interact. energy: -0.096 local terms energy: -47.382997 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -6.389 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -78.572958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.572958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.572958 (E_RNA) where: Base-Base interactions energy: -31.076 where: short stacking energy: -31.076 Base-Backbone interact. energy: -0.113 local terms energy: -47.384295 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -179.327280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.327280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.327280 (E_RNA) where: Base-Base interactions energy: -121.582 where: short stacking energy: -50.939 Base-Backbone interact. energy: -0.139 local terms energy: -57.606575 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -12.167 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: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -180.236309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.236309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.236309 (E_RNA) where: Base-Base interactions energy: -118.503 where: short stacking energy: -59.640 Base-Backbone interact. energy: -0.092 local terms energy: -61.641529 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -162.496366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.496366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.496366 (E_RNA) where: Base-Base interactions energy: -101.173 where: short stacking energy: -51.010 Base-Backbone interact. energy: -0.064 local terms energy: -61.258815 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -168.450111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.450111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.450111 (E_RNA) where: Base-Base interactions energy: -111.311 where: short stacking energy: -53.234 Base-Backbone interact. energy: -0.173 local terms energy: -56.966978 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -9.448 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -147.149218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.149218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.149218 (E_RNA) where: Base-Base interactions energy: -93.228 where: short stacking energy: -47.428 Base-Backbone interact. energy: -0.006 local terms energy: -53.915213 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -77.311088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.311088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.311088 (E_RNA) where: Base-Base interactions energy: -33.216 where: short stacking energy: -33.216 Base-Backbone interact. energy: -0.780 local terms energy: -43.315730 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -5.146 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -141.912556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.912556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.912556 (E_RNA) where: Base-Base interactions energy: -88.532 where: short stacking energy: -38.224 Base-Backbone interact. energy: -0.364 local terms energy: -53.015781 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -79.074039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.074039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.074039 (E_RNA) where: Base-Base interactions energy: -28.629 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.103 local terms energy: -50.341789 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -68.229183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.229183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.229183 (E_RNA) where: Base-Base interactions energy: -28.776 where: short stacking energy: -28.776 Base-Backbone interact. energy: 2.201 local terms energy: -41.654212 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -4.051 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -66.297897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.297897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.297897 (E_RNA) where: Base-Base interactions energy: -25.039 where: short stacking energy: -25.682 Base-Backbone interact. energy: -0.173 local terms energy: -41.085822 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -178.265858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.265858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.265858 (E_RNA) where: Base-Base interactions energy: -119.375 where: short stacking energy: -39.173 Base-Backbone interact. energy: -0.506 local terms energy: -58.384140 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -172.587290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.587290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.587290 (E_RNA) where: Base-Base interactions energy: -116.849 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.087 local terms energy: -55.651154 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -4.056 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -159.350950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.350950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.350950 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -59.058 Base-Backbone interact. energy: -0.016 local terms energy: -61.680469 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -168.616841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.616841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.616841 (E_RNA) where: Base-Base interactions energy: -108.921 where: short stacking energy: -51.777 Base-Backbone interact. energy: -0.131 local terms energy: -59.565036 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -17.620 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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -151.846592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.846592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.846592 (E_RNA) where: Base-Base interactions energy: -88.555 where: short stacking energy: -49.771 Base-Backbone interact. energy: -0.173 local terms energy: -63.117646 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -139.958817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.958817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.958817 (E_RNA) where: Base-Base interactions energy: -92.036 where: short stacking energy: -33.161 Base-Backbone interact. energy: -0.195 local terms energy: -47.728387 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -10.551 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -82.679790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.679790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.679790 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -12.747 Base-Backbone interact. energy: -0.570 local terms energy: -40.024290 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -78.850617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.850617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.850617 (E_RNA) where: Base-Base interactions energy: -36.075 where: short stacking energy: -25.041 Base-Backbone interact. energy: 0.091 local terms energy: -42.866365 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -9.529 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -7.462 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -80.224042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.224042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.224042 (E_RNA) where: Base-Base interactions energy: -28.285 where: short stacking energy: -24.843 Base-Backbone interact. energy: -0.007 local terms energy: -51.931959 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -76.682523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.682523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.682523 (E_RNA) where: Base-Base interactions energy: -29.558 where: short stacking energy: -29.558 Base-Backbone interact. energy: -0.046 local terms energy: -47.078369 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -175.970584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.970584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.970584 (E_RNA) where: Base-Base interactions energy: -115.539 where: short stacking energy: -50.952 Base-Backbone interact. energy: -0.093 local terms energy: -60.339204 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -161.468626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.468626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.468626 (E_RNA) where: Base-Base interactions energy: -97.706 where: short stacking energy: -52.704 Base-Backbone interact. energy: -0.090 local terms energy: -63.672396 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -162.305609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.305609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.305609 (E_RNA) where: Base-Base interactions energy: -102.710 where: short stacking energy: -43.114 Base-Backbone interact. energy: -0.042 local terms energy: -59.553053 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -11.234 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: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -151.362063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.362063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.362063 (E_RNA) where: Base-Base interactions energy: -97.765 where: short stacking energy: -47.219 Base-Backbone interact. energy: 0.519 local terms energy: -54.115478 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -151.742830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.742830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.742830 (E_RNA) where: Base-Base interactions energy: -88.725 where: short stacking energy: -44.990 Base-Backbone interact. energy: -0.211 local terms energy: -62.805883 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -14.229 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -133.211436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.211436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.211436 (E_RNA) where: Base-Base interactions energy: -83.154 where: short stacking energy: -35.021 Base-Backbone interact. energy: -0.097 local terms energy: -49.960652 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -8.284 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: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -139.759145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.759145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.759145 (E_RNA) where: Base-Base interactions energy: -93.204 where: short stacking energy: -39.095 Base-Backbone interact. energy: -0.587 local terms energy: -45.968193 where: bonds (distance) C4'-P energy: -8.462 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -8.747 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -71.800407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.800407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.800407 (E_RNA) where: Base-Base interactions energy: -31.609 where: short stacking energy: -18.970 Base-Backbone interact. energy: -0.088 local terms energy: -40.103383 where: bonds (distance) C4'-P energy: -7.002 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -10.310 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -86.082876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.082876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.082876 (E_RNA) where: Base-Base interactions energy: -33.877 where: short stacking energy: -25.838 Base-Backbone interact. energy: -0.181 local terms energy: -52.025405 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -66.317714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.317714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.317714 (E_RNA) where: Base-Base interactions energy: -19.834 where: short stacking energy: -19.983 Base-Backbone interact. energy: -0.095 local terms energy: -46.388310 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -175.819030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.819030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.819030 (E_RNA) where: Base-Base interactions energy: -117.078 where: short stacking energy: -42.202 Base-Backbone interact. energy: -0.314 local terms energy: -58.426735 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -7.466 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -157.468520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.468520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.468520 (E_RNA) where: Base-Base interactions energy: -105.012 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.202 local terms energy: -52.254724 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -9.812 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -166.416266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.416266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.416266 (E_RNA) where: Base-Base interactions energy: -107.110 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.048 local terms energy: -59.258064 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -153.030015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.030015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.030015 (E_RNA) where: Base-Base interactions energy: -96.486 where: short stacking energy: -40.974 Base-Backbone interact. energy: 0.431 local terms energy: -56.974653 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -157.973229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.973229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.973229 (E_RNA) where: Base-Base interactions energy: -100.296 where: short stacking energy: -46.423 Base-Backbone interact. energy: -0.492 local terms energy: -57.185084 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -133.096468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.096468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.096468 (E_RNA) where: Base-Base interactions energy: -80.678 where: short stacking energy: -37.492 Base-Backbone interact. energy: -0.216 local terms energy: -52.202049 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -7.918 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: 275 Temperature: 1.200000 Total energy: -122.090870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.090870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.090870 (E_RNA) where: Base-Base interactions energy: -74.899 where: short stacking energy: -38.603 Base-Backbone interact. energy: -0.055 local terms energy: -47.137613 where: bonds (distance) C4'-P energy: -5.562 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -75.878429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.878429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.878429 (E_RNA) where: Base-Base interactions energy: -34.426 where: short stacking energy: -29.951 Base-Backbone interact. energy: -0.101 local terms energy: -41.350997 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -2.960 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -79.364751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.364751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.364751 (E_RNA) where: Base-Base interactions energy: -40.973 where: short stacking energy: -12.217 Base-Backbone interact. energy: -1.097 local terms energy: -37.294937 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: 5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -78.342184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.342184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.342184 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.055 local terms energy: -45.479309 where: bonds (distance) C4'-P energy: -8.767 bonds (distance) P-C4' energy: -9.801 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -176.120451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.120451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.120451 (E_RNA) where: Base-Base interactions energy: -114.914 where: short stacking energy: -48.975 Base-Backbone interact. energy: -0.001 local terms energy: -61.205127 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -160.093412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.093412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.093412 (E_RNA) where: Base-Base interactions energy: -99.112 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.197 local terms energy: -60.783722 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -11.356 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -154.763753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.763753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.763753 (E_RNA) where: Base-Base interactions energy: -100.220 where: short stacking energy: -46.486 Base-Backbone interact. energy: -0.183 local terms energy: -54.361321 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -10.094 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: 276 Temperature: 1.050000 Total energy: -155.364008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.364008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.364008 (E_RNA) where: Base-Base interactions energy: -98.247 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.083 local terms energy: -57.034328 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -15.742 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -143.922587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.922587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.922587 (E_RNA) where: Base-Base interactions energy: -93.826 where: short stacking energy: -47.663 Base-Backbone interact. energy: 0.320 local terms energy: -50.417290 where: bonds (distance) C4'-P energy: -8.723 bonds (distance) P-C4' energy: -7.781 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -133.576418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.576418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.576418 (E_RNA) where: Base-Base interactions energy: -87.299 where: short stacking energy: -33.660 Base-Backbone interact. energy: -0.270 local terms energy: -46.007287 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -10.427 flat angles C4'-P-C4' energy: -8.009 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -5.260 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -83.565951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.565951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.565951 (E_RNA) where: Base-Base interactions energy: -34.643 where: short stacking energy: -31.586 Base-Backbone interact. energy: -0.056 local terms energy: -48.867297 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -6.413 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -135.830144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.830144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.830144 (E_RNA) where: Base-Base interactions energy: -82.148 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.027 local terms energy: -53.654837 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -69.060929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.060929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.060929 (E_RNA) where: Base-Base interactions energy: -21.312 where: short stacking energy: -16.733 Base-Backbone interact. energy: -0.099 local terms energy: -47.649573 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -1.456 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: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -70.538403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.538403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.538403 (E_RNA) where: Base-Base interactions energy: -24.945 where: short stacking energy: -24.945 Base-Backbone interact. energy: -0.111 local terms energy: -45.482738 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -4.365 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -181.268221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.268221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.268221 (E_RNA) where: Base-Base interactions energy: -115.930 where: short stacking energy: -51.804 Base-Backbone interact. energy: -0.048 local terms energy: -65.290814 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -10.794 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -162.969181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.969181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.969181 (E_RNA) where: Base-Base interactions energy: -100.968 where: short stacking energy: -54.903 Base-Backbone interact. energy: -0.139 local terms energy: -61.861955 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -6.945 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -162.844834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.844834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.844834 (E_RNA) where: Base-Base interactions energy: -101.614 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.707 local terms energy: -60.523449 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -13.164 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -157.273403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.273403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.273403 (E_RNA) where: Base-Base interactions energy: -92.611 where: short stacking energy: -42.309 Base-Backbone interact. energy: -0.319 local terms energy: -64.343242 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -8.817 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -155.708533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.708533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.708533 (E_RNA) where: Base-Base interactions energy: -97.413 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.210 local terms energy: -58.086219 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -91.116008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.116008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.116008 (E_RNA) where: Base-Base interactions energy: -33.504 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.280 local terms energy: -57.331386 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -144.133390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.133390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.133390 (E_RNA) where: Base-Base interactions energy: -90.994 where: short stacking energy: -52.761 Base-Backbone interact. energy: -0.015 local terms energy: -53.124915 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -146.350321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.350321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.350321 (E_RNA) where: Base-Base interactions energy: -90.726 where: short stacking energy: -35.389 Base-Backbone interact. energy: -0.019 local terms energy: -55.605519 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -5.656 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -12.144 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -67.904208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.904208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.904208 (E_RNA) where: Base-Base interactions energy: -30.262 where: short stacking energy: -17.021 Base-Backbone interact. energy: -0.257 local terms energy: -37.385359 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -63.720788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.720788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.720788 (E_RNA) where: Base-Base interactions energy: -20.128 where: short stacking energy: -13.066 Base-Backbone interact. energy: -0.180 local terms energy: -43.412893 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: 0.680 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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -165.162160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.162160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.162160 (E_RNA) where: Base-Base interactions energy: -101.789 where: short stacking energy: -57.990 Base-Backbone interact. energy: 0.277 local terms energy: -63.650698 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -175.397418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.397418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.397418 (E_RNA) where: Base-Base interactions energy: -116.523 where: short stacking energy: -49.406 Base-Backbone interact. energy: -0.040 local terms energy: -58.834748 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -158.705675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.705675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.705675 (E_RNA) where: Base-Base interactions energy: -100.112 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.001 local terms energy: -58.592320 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -2.666 tors. eta vs tors. theta energy: -15.028 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -142.941625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.941625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.941625 (E_RNA) where: Base-Base interactions energy: -96.312 where: short stacking energy: -51.535 Base-Backbone interact. energy: 2.291 local terms energy: -48.919962 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -156.163207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.163207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.163207 (E_RNA) where: Base-Base interactions energy: -101.860 where: short stacking energy: -42.429 Base-Backbone interact. energy: -0.083 local terms energy: -54.220224 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -97.297333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.297333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.297333 (E_RNA) where: Base-Base interactions energy: -41.260 where: short stacking energy: -36.286 Base-Backbone interact. energy: -0.083 local terms energy: -55.953405 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -147.286481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.286481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.286481 (E_RNA) where: Base-Base interactions energy: -92.681 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.733 local terms energy: -53.872582 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -125.954496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.954496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.954496 (E_RNA) where: Base-Base interactions energy: -80.512 where: short stacking energy: -41.057 Base-Backbone interact. energy: -0.049 local terms energy: -45.393710 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -83.860376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.860376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.860376 (E_RNA) where: Base-Base interactions energy: -42.320 where: short stacking energy: -32.469 Base-Backbone interact. energy: 2.468 local terms energy: -44.008328 where: bonds (distance) C4'-P energy: -8.203 bonds (distance) P-C4' energy: -10.790 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -4.631 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -64.964553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.964553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.964553 (E_RNA) where: Base-Base interactions energy: -20.897 where: short stacking energy: -17.873 Base-Backbone interact. energy: -0.003 local terms energy: -44.065152 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -169.324391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.324391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.324391 (E_RNA) where: Base-Base interactions energy: -104.251 where: short stacking energy: -63.548 Base-Backbone interact. energy: -0.004 local terms energy: -65.069196 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -15.271 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -177.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.550897 (E_RNA) where: Base-Base interactions energy: -116.485 where: short stacking energy: -55.301 Base-Backbone interact. energy: 0.744 local terms energy: -61.809791 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -10.616 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -170.348558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.348558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.348558 (E_RNA) where: Base-Base interactions energy: -103.792 where: short stacking energy: -51.278 Base-Backbone interact. energy: -0.103 local terms energy: -66.453436 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -169.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.943220 (E_RNA) where: Base-Base interactions energy: -107.172 where: short stacking energy: -62.084 Base-Backbone interact. energy: -0.035 local terms energy: -62.735521 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -16.557 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -146.938288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.938288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.938288 (E_RNA) where: Base-Base interactions energy: -85.087 where: short stacking energy: -46.376 Base-Backbone interact. energy: -0.111 local terms energy: -61.740553 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -3.819 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -143.759819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.759819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.759819 (E_RNA) where: Base-Base interactions energy: -85.219 where: short stacking energy: -49.399 Base-Backbone interact. energy: -0.723 local terms energy: -57.818590 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -6.546 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -83.924437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.924437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.924437 (E_RNA) where: Base-Base interactions energy: -34.779 where: short stacking energy: -34.779 Base-Backbone interact. energy: -0.012 local terms energy: -49.134007 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -144.938531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.938531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.938531 (E_RNA) where: Base-Base interactions energy: -89.474 where: short stacking energy: -45.559 Base-Backbone interact. energy: -0.221 local terms energy: -55.243552 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -7.931 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -9.544 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -71.026851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.026851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.026851 (E_RNA) where: Base-Base interactions energy: -27.246 where: short stacking energy: -27.246 Base-Backbone interact. energy: -0.075 local terms energy: -43.706673 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -0.839 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: 279 Temperature: 1.350000 Total energy: -70.138850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.138850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.138850 (E_RNA) where: Base-Base interactions energy: -18.497 where: short stacking energy: -18.497 Base-Backbone interact. energy: -0.090 local terms energy: -51.551975 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -173.537930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.537930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.537930 (E_RNA) where: Base-Base interactions energy: -112.197 where: short stacking energy: -50.857 Base-Backbone interact. energy: -0.044 local terms energy: -61.296526 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -174.889451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.889451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.889451 (E_RNA) where: Base-Base interactions energy: -113.678 where: short stacking energy: -53.794 Base-Backbone interact. energy: 0.048 local terms energy: -61.259556 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -176.960169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.960169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.960169 (E_RNA) where: Base-Base interactions energy: -115.215 where: short stacking energy: -58.264 Base-Backbone interact. energy: -0.001 local terms energy: -61.743781 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -16.079 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -170.266412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.266412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.266412 (E_RNA) where: Base-Base interactions energy: -109.372 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.587 local terms energy: -60.307239 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -145.403466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.403466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.403466 (E_RNA) where: Base-Base interactions energy: -89.175 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.116 local terms energy: -56.111610 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -147.938155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.938155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.938155 (E_RNA) where: Base-Base interactions energy: -94.340 where: short stacking energy: -49.999 Base-Backbone interact. energy: -0.039 local terms energy: -53.559247 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -11.401 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -143.745500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.745500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.745500 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -48.524 Base-Backbone interact. energy: -0.351 local terms energy: -55.619481 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -81.423278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.423278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.423278 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -26.971 Base-Backbone interact. energy: -0.081 local terms energy: -45.050393 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -82.980672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.980672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.980672 (E_RNA) where: Base-Base interactions energy: -27.466 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.152 local terms energy: -55.362433 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -68.263809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.263809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.263809 (E_RNA) where: Base-Base interactions energy: -22.027 where: short stacking energy: -19.634 Base-Backbone interact. energy: -0.179 local terms energy: -46.057255 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -179.690540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.690540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.690540 (E_RNA) where: Base-Base interactions energy: -118.100 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.164 local terms energy: -61.426801 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -183.607979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.607979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.607979 (E_RNA) where: Base-Base interactions energy: -114.540 where: short stacking energy: -58.878 Base-Backbone interact. energy: -0.000 local terms energy: -69.067196 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -18.471 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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -163.421750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.421750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.421750 (E_RNA) where: Base-Base interactions energy: -112.546 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.077 local terms energy: -50.798849 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -159.484935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.484935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.484935 (E_RNA) where: Base-Base interactions energy: -99.220 where: short stacking energy: -45.641 Base-Backbone interact. energy: -0.096 local terms energy: -60.168692 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -157.438495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.438495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.438495 (E_RNA) where: Base-Base interactions energy: -96.970 where: short stacking energy: -49.173 Base-Backbone interact. energy: -0.073 local terms energy: -60.395770 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -151.642621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.642621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.642621 (E_RNA) where: Base-Base interactions energy: -97.467 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.626 local terms energy: -53.549962 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -11.219 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -121.253899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.253899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.253899 (E_RNA) where: Base-Base interactions energy: -76.401 where: short stacking energy: -26.571 Base-Backbone interact. energy: -0.233 local terms energy: -44.619725 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -7.226 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -72.672899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.672899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.672899 (E_RNA) where: Base-Base interactions energy: -22.316 where: short stacking energy: -22.316 Base-Backbone interact. energy: -0.003 local terms energy: -50.353537 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -71.324824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.324824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.324824 (E_RNA) where: Base-Base interactions energy: -23.736 where: short stacking energy: -14.442 Base-Backbone interact. energy: -0.643 local terms energy: -46.945674 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: 0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -76.903869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.903869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.903869 (E_RNA) where: Base-Base interactions energy: -37.274 where: short stacking energy: -21.714 Base-Backbone interact. energy: -0.154 local terms energy: -39.475966 where: bonds (distance) C4'-P energy: -6.067 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -177.044378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.044378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.044378 (E_RNA) where: Base-Base interactions energy: -106.837 where: short stacking energy: -57.756 Base-Backbone interact. energy: -0.036 local terms energy: -70.171229 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -169.733039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.733039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.733039 (E_RNA) where: Base-Base interactions energy: -116.371 where: short stacking energy: -53.834 Base-Backbone interact. energy: -0.006 local terms energy: -53.356347 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -11.763 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -172.625847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.625847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.625847 (E_RNA) where: Base-Base interactions energy: -110.099 where: short stacking energy: -51.888 Base-Backbone interact. energy: -0.454 local terms energy: -62.072673 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -157.769616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.769616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.769616 (E_RNA) where: Base-Base interactions energy: -102.933 where: short stacking energy: -44.042 Base-Backbone interact. energy: -0.041 local terms energy: -54.795099 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -149.267056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.267056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.267056 (E_RNA) where: Base-Base interactions energy: -89.164 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.064 local terms energy: -60.039791 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -14.116 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -138.689032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.689032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.689032 (E_RNA) where: Base-Base interactions energy: -88.279 where: short stacking energy: -43.968 Base-Backbone interact. energy: -0.858 local terms energy: -49.551714 where: bonds (distance) C4'-P energy: -9.198 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -81.459654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.459654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.459654 (E_RNA) where: Base-Base interactions energy: -31.439 where: short stacking energy: -21.040 Base-Backbone interact. energy: -0.243 local terms energy: -49.777891 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -84.602403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.602403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.602403 (E_RNA) where: Base-Base interactions energy: -43.623 where: short stacking energy: -24.886 Base-Backbone interact. energy: -0.199 local terms energy: -40.780247 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -1.247 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -72.386137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.386137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.386137 (E_RNA) where: Base-Base interactions energy: -25.321 where: short stacking energy: -20.307 Base-Backbone interact. energy: -0.036 local terms energy: -47.028932 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -70.312878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.312878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.312878 (E_RNA) where: Base-Base interactions energy: -26.949 where: short stacking energy: -25.912 Base-Backbone interact. energy: -0.138 local terms energy: -43.226024 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -179.962419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.962419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.962419 (E_RNA) where: Base-Base interactions energy: -115.479 where: short stacking energy: -60.305 Base-Backbone interact. energy: 0.201 local terms energy: -64.684082 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -177.564522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.564522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.564522 (E_RNA) where: Base-Base interactions energy: -112.424 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.089 local terms energy: -65.051459 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -167.949239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.949239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.949239 (E_RNA) where: Base-Base interactions energy: -115.533 where: short stacking energy: -55.923 Base-Backbone interact. energy: -0.043 local terms energy: -52.373032 where: bonds (distance) C4'-P energy: -8.166 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -7.638 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: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -153.041371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.041371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.041371 (E_RNA) where: Base-Base interactions energy: -94.219 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.004 local terms energy: -58.818933 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -159.363473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.363473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.363473 (E_RNA) where: Base-Base interactions energy: -99.861 where: short stacking energy: -42.756 Base-Backbone interact. energy: -0.567 local terms energy: -58.935594 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -5.655 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -143.993494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.993494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.993494 (E_RNA) where: Base-Base interactions energy: -81.799 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.320 local terms energy: -61.874676 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -96.487124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.487124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.487124 (E_RNA) where: Base-Base interactions energy: -42.682 where: short stacking energy: -42.682 Base-Backbone interact. energy: -0.070 local terms energy: -53.735364 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -6.948 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -74.139911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.139911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.139911 (E_RNA) where: Base-Base interactions energy: -29.730 where: short stacking energy: -27.298 Base-Backbone interact. energy: -0.069 local terms energy: -44.339955 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -4.859 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -77.130881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.130881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.130881 (E_RNA) where: Base-Base interactions energy: -36.788 where: short stacking energy: -23.225 Base-Backbone interact. energy: -0.236 local terms energy: -40.106650 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -66.689033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.689033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.689033 (E_RNA) where: Base-Base interactions energy: -33.303 where: short stacking energy: -19.689 Base-Backbone interact. energy: -0.150 local terms energy: -33.235859 where: bonds (distance) C4'-P energy: -7.388 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -189.370604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.370604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.370604 (E_RNA) where: Base-Base interactions energy: -127.454 where: short stacking energy: -58.468 Base-Backbone interact. energy: -0.013 local terms energy: -61.903514 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -173.739817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.739817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.739817 (E_RNA) where: Base-Base interactions energy: -107.400 where: short stacking energy: -56.839 Base-Backbone interact. energy: -0.000 local terms energy: -66.339501 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -8.430 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -163.382451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.382451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.382451 (E_RNA) where: Base-Base interactions energy: -111.106 where: short stacking energy: -40.890 Base-Backbone interact. energy: -0.126 local terms energy: -52.150499 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -13.192 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -170.943342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.943342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.943342 (E_RNA) where: Base-Base interactions energy: -110.148 where: short stacking energy: -48.529 Base-Backbone interact. energy: -0.114 local terms energy: -60.681897 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -136.552011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.552011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.552011 (E_RNA) where: Base-Base interactions energy: -79.639 where: short stacking energy: -42.798 Base-Backbone interact. energy: -0.211 local terms energy: -56.702192 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -146.841293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.841293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.841293 (E_RNA) where: Base-Base interactions energy: -91.569 where: short stacking energy: -44.615 Base-Backbone interact. energy: -0.029 local terms energy: -55.243197 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -10.007 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -91.261113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.261113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.261113 (E_RNA) where: Base-Base interactions energy: -42.875 where: short stacking energy: -26.538 Base-Backbone interact. energy: -0.090 local terms energy: -48.296529 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -72.900525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.900525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.900525 (E_RNA) where: Base-Base interactions energy: -27.299 where: short stacking energy: -27.299 Base-Backbone interact. energy: -0.144 local terms energy: -45.457423 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -70.228863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.228863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.228863 (E_RNA) where: Base-Base interactions energy: -22.632 where: short stacking energy: -22.632 Base-Backbone interact. energy: -0.026 local terms energy: -47.570188 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -77.758309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.758309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.758309 (E_RNA) where: Base-Base interactions energy: -35.761 where: short stacking energy: -22.714 Base-Backbone interact. energy: 0.957 local terms energy: -42.953918 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: 1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -186.228618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.228618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.228618 (E_RNA) where: Base-Base interactions energy: -122.314 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.028 local terms energy: -63.887358 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -9.440 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: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -152.459054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.459054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.459054 (E_RNA) where: Base-Base interactions energy: -97.889 where: short stacking energy: -37.202 Base-Backbone interact. energy: -0.058 local terms energy: -54.512578 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -5.156 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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -158.338883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.338883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.338883 (E_RNA) where: Base-Base interactions energy: -92.633 where: short stacking energy: -50.029 Base-Backbone interact. energy: -0.205 local terms energy: -65.500838 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -168.890931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.890931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.890931 (E_RNA) where: Base-Base interactions energy: -118.278 where: short stacking energy: -43.819 Base-Backbone interact. energy: -0.257 local terms energy: -50.355553 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -3.899 tors. eta vs tors. theta energy: -11.250 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: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -141.606826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.606826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.606826 (E_RNA) where: Base-Base interactions energy: -84.944 where: short stacking energy: -45.323 Base-Backbone interact. energy: -0.001 local terms energy: -56.661793 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -137.611762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.611762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.611762 (E_RNA) where: Base-Base interactions energy: -83.959 where: short stacking energy: -41.327 Base-Backbone interact. energy: -0.747 local terms energy: -52.905811 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -104.700166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.700166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.700166 (E_RNA) where: Base-Base interactions energy: -54.354 where: short stacking energy: -31.793 Base-Backbone interact. energy: -0.438 local terms energy: -49.907994 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -74.857421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.857421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.857421 (E_RNA) where: Base-Base interactions energy: -25.791 where: short stacking energy: -25.380 Base-Backbone interact. energy: -0.141 local terms energy: -48.925372 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -65.815676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.815676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.815676 (E_RNA) where: Base-Base interactions energy: -28.821 where: short stacking energy: -21.085 Base-Backbone interact. energy: -0.115 local terms energy: -36.880057 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -7.980 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -72.090957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.090957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.090957 (E_RNA) where: Base-Base interactions energy: -24.584 where: short stacking energy: -24.560 Base-Backbone interact. energy: -0.614 local terms energy: -46.892484 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -2.385 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -188.924846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.924846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.924846 (E_RNA) where: Base-Base interactions energy: -121.823 where: short stacking energy: -59.711 Base-Backbone interact. energy: -0.155 local terms energy: -66.946656 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -14.165 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -163.498060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.498060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.498060 (E_RNA) where: Base-Base interactions energy: -104.389 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.850 local terms energy: -58.259016 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -166.657827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.657827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.657827 (E_RNA) where: Base-Base interactions energy: -107.219 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.015 local terms energy: -59.423469 where: bonds (distance) C4'-P energy: -6.692 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -9.316 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: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -171.098208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.098208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.098208 (E_RNA) where: Base-Base interactions energy: -117.698 where: short stacking energy: -51.579 Base-Backbone interact. energy: -0.111 local terms energy: -53.289517 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -11.163 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -151.045513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.045513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.045513 (E_RNA) where: Base-Base interactions energy: -100.905 where: short stacking energy: -43.192 Base-Backbone interact. energy: -0.277 local terms energy: -49.863491 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -8.508 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -132.198161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.198161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.198161 (E_RNA) where: Base-Base interactions energy: -82.868 where: short stacking energy: -34.692 Base-Backbone interact. energy: -0.015 local terms energy: -49.314812 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -79.935423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.935423 (E_RNA) where: Base-Base interactions energy: -22.481 where: short stacking energy: -22.470 Base-Backbone interact. energy: -0.430 local terms energy: -57.023842 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -84.253380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.253380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.253380 (E_RNA) where: Base-Base interactions energy: -40.607 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.185 local terms energy: -43.462243 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -1.473 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -80.590581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.590581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.590581 (E_RNA) where: Base-Base interactions energy: -31.856 where: short stacking energy: -28.000 Base-Backbone interact. energy: -0.005 local terms energy: -48.730035 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -3.174 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -79.418908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.418908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.418908 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -19.338 Base-Backbone interact. energy: -0.111 local terms energy: -39.617029 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -181.427457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.427457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.427457 (E_RNA) where: Base-Base interactions energy: -117.033 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.156 local terms energy: -64.238068 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -173.374426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.374426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.374426 (E_RNA) where: Base-Base interactions energy: -118.305 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.728 local terms energy: -54.341734 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -2.714 tors. eta vs tors. theta energy: -13.370 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -169.781951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.781951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.781951 (E_RNA) where: Base-Base interactions energy: -103.169 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.015 local terms energy: -66.597778 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -163.841450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.841450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.841450 (E_RNA) where: Base-Base interactions energy: -111.495 where: short stacking energy: -36.730 Base-Backbone interact. energy: -0.259 local terms energy: -52.086565 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -138.036947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.036947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.036947 (E_RNA) where: Base-Base interactions energy: -79.945 where: short stacking energy: -41.419 Base-Backbone interact. energy: -0.048 local terms energy: -58.043763 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -11.117 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -135.040250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.040250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.040250 (E_RNA) where: Base-Base interactions energy: -83.164 where: short stacking energy: -43.728 Base-Backbone interact. energy: -0.150 local terms energy: -51.726457 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -87.054404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.054404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.054404 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -19.316 Base-Backbone interact. energy: -0.154 local terms energy: -43.226154 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -2.891 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: 287 Temperature: 1.250000 Total energy: -88.781520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.781520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.781520 (E_RNA) where: Base-Base interactions energy: -42.295 where: short stacking energy: -29.096 Base-Backbone interact. energy: 0.302 local terms energy: -46.788525 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -4.975 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -68.344930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.344930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.344930 (E_RNA) where: Base-Base interactions energy: -25.572 where: short stacking energy: -22.464 Base-Backbone interact. energy: 0.353 local terms energy: -43.125537 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -71.417951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.417951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.417951 (E_RNA) where: Base-Base interactions energy: -26.650 where: short stacking energy: -26.525 Base-Backbone interact. energy: 0.424 local terms energy: -45.191773 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -5.235 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -176.333183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.333183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.333183 (E_RNA) where: Base-Base interactions energy: -106.231 where: short stacking energy: -53.673 Base-Backbone interact. energy: -1.081 local terms energy: -69.020908 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -15.180 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -186.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.062715 (E_RNA) where: Base-Base interactions energy: -128.012 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.593 local terms energy: -57.458216 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -168.862379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.862379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.862379 (E_RNA) where: Base-Base interactions energy: -105.849 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.001 local terms energy: -63.012774 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -9.888 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -161.586581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.586581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.586581 (E_RNA) where: Base-Base interactions energy: -105.805 where: short stacking energy: -60.797 Base-Backbone interact. energy: -0.040 local terms energy: -55.742015 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -7.674 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -144.579178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.579178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.579178 (E_RNA) where: Base-Base interactions energy: -89.566 where: short stacking energy: -49.935 Base-Backbone interact. energy: -0.153 local terms energy: -54.859477 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -8.122 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: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -142.132331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.132331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.132331 (E_RNA) where: Base-Base interactions energy: -82.562 where: short stacking energy: -44.367 Base-Backbone interact. energy: -0.047 local terms energy: -59.523200 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -76.002775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.002775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.002775 (E_RNA) where: Base-Base interactions energy: -33.912 where: short stacking energy: -23.324 Base-Backbone interact. energy: -0.216 local terms energy: -41.874530 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -69.580079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.580079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.580079 (E_RNA) where: Base-Base interactions energy: -30.385 where: short stacking energy: -17.913 Base-Backbone interact. energy: 0.525 local terms energy: -39.720529 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: 5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -79.625196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.625196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.625196 (E_RNA) where: Base-Base interactions energy: -32.785 where: short stacking energy: -32.785 Base-Backbone interact. energy: 0.194 local terms energy: -47.034251 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -67.737368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.737368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.737368 (E_RNA) where: Base-Base interactions energy: -20.994 where: short stacking energy: -7.855 Base-Backbone interact. energy: -0.748 local terms energy: -45.995343 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: 0.849 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -171.789490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.789490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.789490 (E_RNA) where: Base-Base interactions energy: -106.414 where: short stacking energy: -59.468 Base-Backbone interact. energy: -0.120 local terms energy: -65.255741 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -13.321 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -180.579530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.579530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.579530 (E_RNA) where: Base-Base interactions energy: -117.623 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.006 local terms energy: -62.951111 where: bonds (distance) C4'-P energy: -6.208 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -181.919865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.919865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.919865 (E_RNA) where: Base-Base interactions energy: -121.158 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.565 local terms energy: -60.197765 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -153.028540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.028540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.028540 (E_RNA) where: Base-Base interactions energy: -92.391 where: short stacking energy: -52.668 Base-Backbone interact. energy: -0.365 local terms energy: -60.272562 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -14.990 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -146.607563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.607563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.607563 (E_RNA) where: Base-Base interactions energy: -87.747 where: short stacking energy: -47.829 Base-Backbone interact. energy: -0.037 local terms energy: -58.823549 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -145.435150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.435150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.435150 (E_RNA) where: Base-Base interactions energy: -92.877 where: short stacking energy: -53.393 Base-Backbone interact. energy: -0.093 local terms energy: -52.465021 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -90.320322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.320322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.320322 (E_RNA) where: Base-Base interactions energy: -39.870 where: short stacking energy: -39.870 Base-Backbone interact. energy: -0.113 local terms energy: -50.337319 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -82.350729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.350729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.350729 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -32.826 Base-Backbone interact. energy: -0.120 local terms energy: -34.253019 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -4.509 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -68.018483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.018483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.018483 (E_RNA) where: Base-Base interactions energy: -28.414 where: short stacking energy: -17.189 Base-Backbone interact. energy: -0.613 local terms energy: -38.990942 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -80.312003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.312003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.312003 (E_RNA) where: Base-Base interactions energy: -37.159 where: short stacking energy: -22.926 Base-Backbone interact. energy: -0.506 local terms energy: -42.647522 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -4.329 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -172.915434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.915434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.915434 (E_RNA) where: Base-Base interactions energy: -106.030 where: short stacking energy: -62.576 Base-Backbone interact. energy: -0.184 local terms energy: -66.700964 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -9.934 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -168.245777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.245777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.245777 (E_RNA) where: Base-Base interactions energy: -106.508 where: short stacking energy: -59.436 Base-Backbone interact. energy: -0.797 local terms energy: -60.940968 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -6.300 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -170.584079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.584079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.584079 (E_RNA) where: Base-Base interactions energy: -109.278 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.494 local terms energy: -60.811831 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -160.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.600942 (E_RNA) where: Base-Base interactions energy: -96.104 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.042 local terms energy: -64.454868 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -150.902350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.902350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.902350 (E_RNA) where: Base-Base interactions energy: -92.868 where: short stacking energy: -39.842 Base-Backbone interact. energy: 2.534 local terms energy: -60.568226 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -151.500952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.500952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.500952 (E_RNA) where: Base-Base interactions energy: -91.147 where: short stacking energy: -38.797 Base-Backbone interact. energy: -0.396 local terms energy: -59.957821 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -87.427484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.427484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.427484 (E_RNA) where: Base-Base interactions energy: -39.050 where: short stacking energy: -35.131 Base-Backbone interact. energy: 0.273 local terms energy: -48.650750 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -5.684 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -81.699057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.699057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.699057 (E_RNA) where: Base-Base interactions energy: -35.806 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.357 local terms energy: -45.536024 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -5.761 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -80.947129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.947129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.947129 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -31.943 Base-Backbone interact. energy: -0.036 local terms energy: -38.028121 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -5.389 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -1.662 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -66.716008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.716008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.716008 (E_RNA) where: Base-Base interactions energy: -17.750 where: short stacking energy: -17.750 Base-Backbone interact. energy: -0.050 local terms energy: -48.915872 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -1.578 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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -177.121486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.121486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.121486 (E_RNA) where: Base-Base interactions energy: -108.455 where: short stacking energy: -54.935 Base-Backbone interact. energy: -0.161 local terms energy: -68.505772 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -16.524 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -183.532124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.532124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.532124 (E_RNA) where: Base-Base interactions energy: -121.087 where: short stacking energy: -58.350 Base-Backbone interact. energy: -1.424 local terms energy: -61.021508 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -155.687216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.687216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.687216 (E_RNA) where: Base-Base interactions energy: -95.716 where: short stacking energy: -53.747 Base-Backbone interact. energy: -0.106 local terms energy: -59.865848 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -15.664 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -150.199191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.199191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.199191 (E_RNA) where: Base-Base interactions energy: -92.120 where: short stacking energy: -44.052 Base-Backbone interact. energy: -0.059 local terms energy: -58.019988 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -146.937151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.937151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.937151 (E_RNA) where: Base-Base interactions energy: -100.761 where: short stacking energy: -50.251 Base-Backbone interact. energy: 0.343 local terms energy: -46.519055 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -151.354870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.354870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.354870 (E_RNA) where: Base-Base interactions energy: -91.700 where: short stacking energy: -55.302 Base-Backbone interact. energy: 0.788 local terms energy: -60.442735 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -14.643 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: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -83.369613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.369613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.369613 (E_RNA) where: Base-Base interactions energy: -34.508 where: short stacking energy: -28.126 Base-Backbone interact. energy: -0.291 local terms energy: -48.570270 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -73.972064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.972064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.972064 (E_RNA) where: Base-Base interactions energy: -32.263 where: short stacking energy: -27.634 Base-Backbone interact. energy: -0.346 local terms energy: -41.362325 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -8.920 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -81.661385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.661385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.661385 (E_RNA) where: Base-Base interactions energy: -33.507 where: short stacking energy: -27.214 Base-Backbone interact. energy: 0.790 local terms energy: -48.944278 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -69.025511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.025511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.025511 (E_RNA) where: Base-Base interactions energy: -26.324 where: short stacking energy: -23.861 Base-Backbone interact. energy: -0.163 local terms energy: -42.539061 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -5.123 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -176.468430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.468430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.468430 (E_RNA) where: Base-Base interactions energy: -111.262 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.011 local terms energy: -65.195211 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -18.485 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -188.040896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.040896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.040896 (E_RNA) where: Base-Base interactions energy: -125.762 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.311 local terms energy: -61.968128 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -14.970 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -154.930716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.930716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.930716 (E_RNA) where: Base-Base interactions energy: -98.074 where: short stacking energy: -52.570 Base-Backbone interact. energy: -0.002 local terms energy: -56.854823 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -9.941 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -12.897 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: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -157.667658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.667658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.667658 (E_RNA) where: Base-Base interactions energy: -98.102 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.000 local terms energy: -59.564969 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -152.793131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.793131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.793131 (E_RNA) where: Base-Base interactions energy: -96.203 where: short stacking energy: -45.405 Base-Backbone interact. energy: 0.030 local terms energy: -56.619490 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -142.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.366020 (E_RNA) where: Base-Base interactions energy: -91.113 where: short stacking energy: -50.319 Base-Backbone interact. energy: -0.251 local terms energy: -51.001983 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -9.017 flat angles C4'-P-C4' energy: -5.591 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -79.018266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.018266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.018266 (E_RNA) where: Base-Base interactions energy: -24.695 where: short stacking energy: -24.695 Base-Backbone interact. energy: -0.159 local terms energy: -54.163747 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -5.328 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: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -77.584908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.584908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.584908 (E_RNA) where: Base-Base interactions energy: -35.302 where: short stacking energy: -28.762 Base-Backbone interact. energy: 1.061 local terms energy: -43.344023 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -3.346 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -78.294187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.294187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.294187 (E_RNA) where: Base-Base interactions energy: -31.062 where: short stacking energy: -27.235 Base-Backbone interact. energy: -0.107 local terms energy: -47.125144 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -3.359 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -63.099035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.099035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.099035 (E_RNA) where: Base-Base interactions energy: -22.066 where: short stacking energy: -22.066 Base-Backbone interact. energy: 0.860 local terms energy: -41.892535 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -3.454 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -178.097349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.097349 (E_RNA) where: Base-Base interactions energy: -111.014 where: short stacking energy: -54.427 Base-Backbone interact. energy: -0.002 local terms energy: -67.081541 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -161.822113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.822113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.822113 (E_RNA) where: Base-Base interactions energy: -100.486 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.033 local terms energy: -61.302716 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -9.523 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -176.341241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.341241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.341241 (E_RNA) where: Base-Base interactions energy: -116.019 where: short stacking energy: -54.870 Base-Backbone interact. energy: 0.103 local terms energy: -60.425636 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -174.835852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.835852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.835852 (E_RNA) where: Base-Base interactions energy: -102.359 where: short stacking energy: -59.747 Base-Backbone interact. energy: -0.643 local terms energy: -71.833643 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -153.076803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.076803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.076803 (E_RNA) where: Base-Base interactions energy: -98.158 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.070 local terms energy: -54.848453 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -10.223 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: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -149.602665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.602665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.602665 (E_RNA) where: Base-Base interactions energy: -89.037 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.002 local terms energy: -60.563406 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -82.726713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.726713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.726713 (E_RNA) where: Base-Base interactions energy: -38.759 where: short stacking energy: -23.302 Base-Backbone interact. energy: 4.694 local terms energy: -48.661069 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -0.277 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -77.717083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.717083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.717083 (E_RNA) where: Base-Base interactions energy: -30.933 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.003 local terms energy: -46.780970 where: bonds (distance) C4'-P energy: -8.907 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -79.043979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.043979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.043979 (E_RNA) where: Base-Base interactions energy: -29.570 where: short stacking energy: -24.647 Base-Backbone interact. energy: -0.058 local terms energy: -49.416616 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -68.631575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.631575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.631575 (E_RNA) where: Base-Base interactions energy: -23.784 where: short stacking energy: -16.852 Base-Backbone interact. energy: -0.094 local terms energy: -44.753218 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -170.406073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.406073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.406073 (E_RNA) where: Base-Base interactions energy: -106.134 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.002 local terms energy: -64.269976 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -9.919 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: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -176.936432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.936432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.936432 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.049 local terms energy: -59.306029 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -8.794 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -183.524576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.524576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.524576 (E_RNA) where: Base-Base interactions energy: -122.117 where: short stacking energy: -54.107 Base-Backbone interact. energy: -0.023 local terms energy: -61.384927 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -161.153101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.153101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.153101 (E_RNA) where: Base-Base interactions energy: -100.377 where: short stacking energy: -51.715 Base-Backbone interact. energy: -0.132 local terms energy: -60.643300 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -13.807 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -150.015471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.015471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.015471 (E_RNA) where: Base-Base interactions energy: -88.953 where: short stacking energy: -43.613 Base-Backbone interact. energy: -0.081 local terms energy: -60.981419 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -150.411170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.411170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.411170 (E_RNA) where: Base-Base interactions energy: -90.502 where: short stacking energy: -45.376 Base-Backbone interact. energy: -0.863 local terms energy: -59.046420 where: bonds (distance) C4'-P energy: -7.397 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -14.031 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -88.645431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.645431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.645431 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.015 local terms energy: -53.751951 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -10.374 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: 294 Temperature: 1.250000 Total energy: -73.922254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.922254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.922254 (E_RNA) where: Base-Base interactions energy: -26.858 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.110 local terms energy: -46.954388 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -65.965947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.965947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.965947 (E_RNA) where: Base-Base interactions energy: -21.655 where: short stacking energy: -6.863 Base-Backbone interact. energy: -0.411 local terms energy: -43.899812 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -6.484 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -66.307783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.307783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.307783 (E_RNA) where: Base-Base interactions energy: -24.280 where: short stacking energy: -24.280 Base-Backbone interact. energy: 0.116 local terms energy: -42.144159 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -168.082164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.082164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.082164 (E_RNA) where: Base-Base interactions energy: -100.481 where: short stacking energy: -55.490 Base-Backbone interact. energy: -0.067 local terms energy: -67.534102 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -12.710 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: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -175.966120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.966120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.966120 (E_RNA) where: Base-Base interactions energy: -105.145 where: short stacking energy: -61.549 Base-Backbone interact. energy: -0.048 local terms energy: -70.773075 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -169.826691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.826691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.826691 (E_RNA) where: Base-Base interactions energy: -101.756 where: short stacking energy: -50.093 Base-Backbone interact. energy: -0.023 local terms energy: -68.048340 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -155.619124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.619124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.619124 (E_RNA) where: Base-Base interactions energy: -93.739 where: short stacking energy: -51.983 Base-Backbone interact. energy: -0.002 local terms energy: -61.878412 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -15.396 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -159.970866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.970866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.970866 (E_RNA) where: Base-Base interactions energy: -101.633 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.806 local terms energy: -57.531966 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -133.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.442289 (E_RNA) where: Base-Base interactions energy: -81.636 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.053 local terms energy: -51.753706 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -84.665206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.665206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.665206 (E_RNA) where: Base-Base interactions energy: -39.617 where: short stacking energy: -30.244 Base-Backbone interact. energy: -0.005 local terms energy: -45.042467 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -71.852419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.852419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.852419 (E_RNA) where: Base-Base interactions energy: -30.495 where: short stacking energy: -30.495 Base-Backbone interact. energy: -1.007 local terms energy: -40.350447 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -7.422 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -87.172663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.172663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.172663 (E_RNA) where: Base-Base interactions energy: -33.245 where: short stacking energy: -25.384 Base-Backbone interact. energy: -0.195 local terms energy: -53.732632 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -78.943742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.943742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.943742 (E_RNA) where: Base-Base interactions energy: -35.107 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.141 local terms energy: -43.695800 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -3.314 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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -177.627835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.627835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.627835 (E_RNA) where: Base-Base interactions energy: -111.513 where: short stacking energy: -52.727 Base-Backbone interact. energy: -0.093 local terms energy: -66.021757 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -163.164789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.164789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.164789 (E_RNA) where: Base-Base interactions energy: -99.618 where: short stacking energy: -44.552 Base-Backbone interact. energy: -0.086 local terms energy: -63.461429 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -13.784 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -148.152020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.152020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.152020 (E_RNA) where: Base-Base interactions energy: -94.220 where: short stacking energy: -43.137 Base-Backbone interact. energy: -0.062 local terms energy: -53.869882 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -10.382 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -12.038 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -173.984813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.984813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.984813 (E_RNA) where: Base-Base interactions energy: -104.294 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.008 local terms energy: -69.683122 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -16.426 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -142.899563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.899563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.899563 (E_RNA) where: Base-Base interactions energy: -92.480 where: short stacking energy: -47.317 Base-Backbone interact. energy: -0.062 local terms energy: -50.358050 where: bonds (distance) C4'-P energy: -7.367 bonds (distance) P-C4' energy: -9.294 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -140.123445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.123445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.123445 (E_RNA) where: Base-Base interactions energy: -89.122 where: short stacking energy: -46.059 Base-Backbone interact. energy: -0.144 local terms energy: -50.857108 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -4.561 flat angles P-C4'-P energy: -9.788 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -84.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.484816 (E_RNA) where: Base-Base interactions energy: -27.503 where: short stacking energy: -27.503 Base-Backbone interact. energy: -0.076 local terms energy: -56.905250 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -77.857458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.857458 (E_RNA) where: Base-Base interactions energy: -33.258 where: short stacking energy: -22.264 Base-Backbone interact. energy: -0.093 local terms energy: -44.506013 where: bonds (distance) C4'-P energy: -10.205 bonds (distance) P-C4' energy: -9.785 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -9.332 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: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -75.676305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.676305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.676305 (E_RNA) where: Base-Base interactions energy: -31.356 where: short stacking energy: -29.219 Base-Backbone interact. energy: -0.096 local terms energy: -44.224082 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -10.479 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -65.994816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.994816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.994816 (E_RNA) where: Base-Base interactions energy: -22.039 where: short stacking energy: -22.039 Base-Backbone interact. energy: -0.231 local terms energy: -43.724253 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -179.291106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.291106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.291106 (E_RNA) where: Base-Base interactions energy: -113.664 where: short stacking energy: -57.183 Base-Backbone interact. energy: -0.007 local terms energy: -65.619884 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -175.471209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.471209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.471209 (E_RNA) where: Base-Base interactions energy: -113.740 where: short stacking energy: -54.886 Base-Backbone interact. energy: -0.102 local terms energy: -61.629623 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -157.509681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.509681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.509681 (E_RNA) where: Base-Base interactions energy: -103.952 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.131 local terms energy: -53.426331 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -10.095 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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -153.568663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.568663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.568663 (E_RNA) where: Base-Base interactions energy: -100.463 where: short stacking energy: -45.081 Base-Backbone interact. energy: 1.288 local terms energy: -54.393492 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -140.258979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.258979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.258979 (E_RNA) where: Base-Base interactions energy: -96.694 where: short stacking energy: -37.708 Base-Backbone interact. energy: -0.192 local terms energy: -43.373265 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -6.784 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -138.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.973496 (E_RNA) where: Base-Base interactions energy: -87.121 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.850 local terms energy: -51.002024 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -6.550 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -85.158146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.158146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.158146 (E_RNA) where: Base-Base interactions energy: -30.857 where: short stacking energy: -21.175 Base-Backbone interact. energy: -0.107 local terms energy: -54.194888 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -87.411073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.411073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.411073 (E_RNA) where: Base-Base interactions energy: -36.202 where: short stacking energy: -36.140 Base-Backbone interact. energy: -0.079 local terms energy: -51.129540 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -1.944 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -68.315057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.315057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.315057 (E_RNA) where: Base-Base interactions energy: -23.839 where: short stacking energy: -20.317 Base-Backbone interact. energy: -0.012 local terms energy: -44.463968 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -6.230 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -69.449971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.449971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.449971 (E_RNA) where: Base-Base interactions energy: -29.362 where: short stacking energy: -7.700 Base-Backbone interact. energy: -0.232 local terms energy: -39.856281 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -8.280 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -179.930181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.930181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.930181 (E_RNA) where: Base-Base interactions energy: -118.283 where: short stacking energy: -51.525 Base-Backbone interact. energy: -0.439 local terms energy: -61.208386 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -150.578686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.578686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.578686 (E_RNA) where: Base-Base interactions energy: -90.192 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.190 local terms energy: -60.196505 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -163.139587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.139587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.139587 (E_RNA) where: Base-Base interactions energy: -109.753 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.021 local terms energy: -53.366204 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -10.231 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: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -175.316144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.316144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.316144 (E_RNA) where: Base-Base interactions energy: -112.493 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.149 local terms energy: -62.674024 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -13.418 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: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -151.146690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.146690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.146690 (E_RNA) where: Base-Base interactions energy: -99.350 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.002 local terms energy: -51.794777 where: bonds (distance) C4'-P energy: -8.601 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -8.329 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -138.522959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.522959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.522959 (E_RNA) where: Base-Base interactions energy: -91.102 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.053 local terms energy: -47.368019 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -9.015 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -85.482450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.482450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.482450 (E_RNA) where: Base-Base interactions energy: -36.854 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.094 local terms energy: -48.534786 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -76.480389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.480389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.480389 (E_RNA) where: Base-Base interactions energy: -24.511 where: short stacking energy: -24.511 Base-Backbone interact. energy: -0.001 local terms energy: -51.969132 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -10.453 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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -73.982366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.982366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.982366 (E_RNA) where: Base-Base interactions energy: -26.999 where: short stacking energy: -26.999 Base-Backbone interact. energy: 0.217 local terms energy: -47.199676 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -2.789 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -64.221791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.221791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.221791 (E_RNA) where: Base-Base interactions energy: -26.352 where: short stacking energy: -13.442 Base-Backbone interact. energy: -0.154 local terms energy: -37.716144 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -182.674006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.674006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.674006 (E_RNA) where: Base-Base interactions energy: -115.895 where: short stacking energy: -45.943 Base-Backbone interact. energy: -0.560 local terms energy: -66.218967 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -180.129228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.129228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.129228 (E_RNA) where: Base-Base interactions energy: -117.631 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.006 local terms energy: -62.492687 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -154.948497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.948497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.948497 (E_RNA) where: Base-Base interactions energy: -102.742 where: short stacking energy: -53.059 Base-Backbone interact. energy: -0.208 local terms energy: -51.997710 where: bonds (distance) C4'-P energy: -6.033 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -6.877 flat angles P-C4'-P energy: -12.265 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -165.790362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.790362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.790362 (E_RNA) where: Base-Base interactions energy: -106.508 where: short stacking energy: -45.648 Base-Backbone interact. energy: -0.008 local terms energy: -59.274486 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -172.241565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.241565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.241565 (E_RNA) where: Base-Base interactions energy: -112.763 where: short stacking energy: -49.837 Base-Backbone interact. energy: -0.387 local terms energy: -59.091033 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -13.842 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -147.522500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.522500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.522500 (E_RNA) where: Base-Base interactions energy: -89.430 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.008 local terms energy: -58.084351 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -83.851895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.851895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.851895 (E_RNA) where: Base-Base interactions energy: -42.192 where: short stacking energy: -38.136 Base-Backbone interact. energy: -0.038 local terms energy: -41.622260 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -4.177 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -76.887397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.887397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.887397 (E_RNA) where: Base-Base interactions energy: -26.029 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.185 local terms energy: -50.673582 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -79.972262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.972262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.972262 (E_RNA) where: Base-Base interactions energy: -35.664 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.070 local terms energy: -44.238821 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -75.740786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.740786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.740786 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -23.003 Base-Backbone interact. energy: -0.158 local terms energy: -42.197924 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -189.987010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.987010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.987010 (E_RNA) where: Base-Base interactions energy: -121.819 where: short stacking energy: -63.648 Base-Backbone interact. energy: -0.015 local terms energy: -68.153605 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -187.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.003696 (E_RNA) where: Base-Base interactions energy: -118.554 where: short stacking energy: -49.840 Base-Backbone interact. energy: -0.342 local terms energy: -68.107735 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -167.743237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.743237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.743237 (E_RNA) where: Base-Base interactions energy: -103.469 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.097 local terms energy: -64.177396 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -160.384741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.384741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.384741 (E_RNA) where: Base-Base interactions energy: -103.880 where: short stacking energy: -47.658 Base-Backbone interact. energy: -0.023 local terms energy: -56.481615 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -152.821023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.821023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.821023 (E_RNA) where: Base-Base interactions energy: -96.605 where: short stacking energy: -48.109 Base-Backbone interact. energy: -0.098 local terms energy: -56.118297 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -17.258 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -163.314874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.314874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.314874 (E_RNA) where: Base-Base interactions energy: -102.646 where: short stacking energy: -51.372 Base-Backbone interact. energy: 1.473 local terms energy: -62.141027 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -79.012929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.012929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.012929 (E_RNA) where: Base-Base interactions energy: -24.621 where: short stacking energy: -20.594 Base-Backbone interact. energy: -0.407 local terms energy: -53.985020 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -10.466 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -80.281672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.281672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.281672 (E_RNA) where: Base-Base interactions energy: -31.506 where: short stacking energy: -24.064 Base-Backbone interact. energy: -0.456 local terms energy: -48.319656 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -69.917649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.917649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.917649 (E_RNA) where: Base-Base interactions energy: -26.187 where: short stacking energy: -26.187 Base-Backbone interact. energy: -0.022 local terms energy: -43.709139 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -81.837300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.837300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.837300 (E_RNA) where: Base-Base interactions energy: -39.066 where: short stacking energy: -23.291 Base-Backbone interact. energy: -0.036 local terms energy: -42.735005 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -4.823 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -183.638923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.638923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.638923 (E_RNA) where: Base-Base interactions energy: -120.789 where: short stacking energy: -50.044 Base-Backbone interact. energy: -0.034 local terms energy: -62.815548 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -175.752020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.752020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.752020 (E_RNA) where: Base-Base interactions energy: -112.297 where: short stacking energy: -54.620 Base-Backbone interact. energy: -0.387 local terms energy: -63.067932 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -172.912062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.912062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.912062 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -57.123 Base-Backbone interact. energy: -0.010 local terms energy: -63.271725 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -9.510 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -170.047704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.047704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.047704 (E_RNA) where: Base-Base interactions energy: -106.773 where: short stacking energy: -52.305 Base-Backbone interact. energy: 0.321 local terms energy: -63.595098 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -11.756 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -157.910785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.910785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.910785 (E_RNA) where: Base-Base interactions energy: -101.673 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.001 local terms energy: -56.236640 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -10.316 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -150.652155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.652155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.652155 (E_RNA) where: Base-Base interactions energy: -97.749 where: short stacking energy: -39.388 Base-Backbone interact. energy: 2.277 local terms energy: -55.180172 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -5.254 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -72.378547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.378547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.378547 (E_RNA) where: Base-Base interactions energy: -28.291 where: short stacking energy: -27.984 Base-Backbone interact. energy: -0.209 local terms energy: -43.878523 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -78.624936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.624936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.624936 (E_RNA) where: Base-Base interactions energy: -37.294 where: short stacking energy: -26.588 Base-Backbone interact. energy: -0.410 local terms energy: -40.921585 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -8.424 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -61.532606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.532606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.532606 (E_RNA) where: Base-Base interactions energy: -17.919 where: short stacking energy: -10.307 Base-Backbone interact. energy: 1.100 local terms energy: -44.714061 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: 0.340 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: 301 Temperature: 1.350000 Total energy: -64.788265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.788265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.788265 (E_RNA) where: Base-Base interactions energy: -39.964 where: short stacking energy: -15.513 Base-Backbone interact. energy: -0.206 local terms energy: -24.618088 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -2.513 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -184.124851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.124851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.124851 (E_RNA) where: Base-Base interactions energy: -122.041 where: short stacking energy: -54.946 Base-Backbone interact. energy: -0.227 local terms energy: -61.856816 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -16.651 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: 302 Temperature: 0.950000 Total energy: -171.978997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.978997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.978997 (E_RNA) where: Base-Base interactions energy: -109.550 where: short stacking energy: -51.374 Base-Backbone interact. energy: -0.075 local terms energy: -62.353569 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -6.113 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -162.947449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.947449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.947449 (E_RNA) where: Base-Base interactions energy: -106.627 where: short stacking energy: -45.209 Base-Backbone interact. energy: 0.591 local terms energy: -56.911546 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -172.519980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.519980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.519980 (E_RNA) where: Base-Base interactions energy: -104.158 where: short stacking energy: -58.526 Base-Backbone interact. energy: -0.000 local terms energy: -68.361793 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -17.327 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -133.048904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.048904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.048904 (E_RNA) where: Base-Base interactions energy: -80.016 where: short stacking energy: -36.633 Base-Backbone interact. energy: 0.009 local terms energy: -53.042228 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -9.561 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -161.055208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.055208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.055208 (E_RNA) where: Base-Base interactions energy: -96.123 where: short stacking energy: -56.503 Base-Backbone interact. energy: 1.321 local terms energy: -66.252861 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -8.293 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -97.020779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.020779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.020779 (E_RNA) where: Base-Base interactions energy: -49.175 where: short stacking energy: -26.720 Base-Backbone interact. energy: -0.045 local terms energy: -47.800504 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -80.151878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.151878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.151878 (E_RNA) where: Base-Base interactions energy: -29.173 where: short stacking energy: -29.173 Base-Backbone interact. energy: -0.326 local terms energy: -50.653082 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -77.478018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.478018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.478018 (E_RNA) where: Base-Base interactions energy: -30.411 where: short stacking energy: -26.121 Base-Backbone interact. energy: 0.212 local terms energy: -47.278723 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -69.498975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.498975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.498975 (E_RNA) where: Base-Base interactions energy: -25.956 where: short stacking energy: -25.956 Base-Backbone interact. energy: -0.052 local terms energy: -43.490520 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -2.715 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -191.027481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.027481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.027481 (E_RNA) where: Base-Base interactions energy: -120.943 where: short stacking energy: -56.043 Base-Backbone interact. energy: -0.930 local terms energy: -69.154334 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -180.891477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.891477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.891477 (E_RNA) where: Base-Base interactions energy: -109.551 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.469 local terms energy: -70.870756 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -11.611 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -167.242898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.242898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.242898 (E_RNA) where: Base-Base interactions energy: -108.070 where: short stacking energy: -58.606 Base-Backbone interact. energy: -0.051 local terms energy: -59.121921 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -178.747148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.747148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.747148 (E_RNA) where: Base-Base interactions energy: -113.428 where: short stacking energy: -60.309 Base-Backbone interact. energy: 0.650 local terms energy: -65.969456 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -18.825 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -130.622145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.622145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.622145 (E_RNA) where: Base-Base interactions energy: -77.277 where: short stacking energy: -34.126 Base-Backbone interact. energy: -0.305 local terms energy: -53.039777 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -10.180 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -152.197713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.197713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.197713 (E_RNA) where: Base-Base interactions energy: -101.081 where: short stacking energy: -48.797 Base-Backbone interact. energy: -0.031 local terms energy: -51.085403 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -11.477 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -79.877061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.877061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.877061 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.060 local terms energy: -48.019561 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -89.667806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.667806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.667806 (E_RNA) where: Base-Base interactions energy: -53.129 where: short stacking energy: -23.356 Base-Backbone interact. energy: -0.244 local terms energy: -36.295166 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -8.638 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -79.568767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.568767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.568767 (E_RNA) where: Base-Base interactions energy: -38.944 where: short stacking energy: -23.377 Base-Backbone interact. energy: -0.065 local terms energy: -40.558968 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -9.769 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -68.414071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.414071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.414071 (E_RNA) where: Base-Base interactions energy: -21.862 where: short stacking energy: -21.862 Base-Backbone interact. energy: -0.063 local terms energy: -46.489818 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -185.027975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.027975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.027975 (E_RNA) where: Base-Base interactions energy: -117.250 where: short stacking energy: -52.482 Base-Backbone interact. energy: -0.153 local terms energy: -67.625100 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -14.942 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -185.214667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.214667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.214667 (E_RNA) where: Base-Base interactions energy: -119.419 where: short stacking energy: -61.545 Base-Backbone interact. energy: -0.001 local terms energy: -65.795283 where: bonds (distance) C4'-P energy: -7.483 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -19.121 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -179.929342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.929342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.929342 (E_RNA) where: Base-Base interactions energy: -112.723 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.094 local terms energy: -67.112743 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -17.696 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: 304 Temperature: 1.050000 Total energy: -165.615742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.615742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.615742 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -46.926 Base-Backbone interact. energy: -0.803 local terms energy: -60.153518 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -13.885 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -154.981695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.981695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.981695 (E_RNA) where: Base-Base interactions energy: -95.997 where: short stacking energy: -50.258 Base-Backbone interact. energy: -0.031 local terms energy: -58.953605 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -5.258 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -144.684952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.684952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.684952 (E_RNA) where: Base-Base interactions energy: -85.055 where: short stacking energy: -40.568 Base-Backbone interact. energy: -0.097 local terms energy: -59.533225 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -95.005480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.005480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.005480 (E_RNA) where: Base-Base interactions energy: -43.949 where: short stacking energy: -28.830 Base-Backbone interact. energy: -0.183 local terms energy: -50.873609 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -77.714826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.714826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.714826 (E_RNA) where: Base-Base interactions energy: -29.045 where: short stacking energy: -22.801 Base-Backbone interact. energy: -0.137 local terms energy: -48.533498 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -80.882501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.882501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.882501 (E_RNA) where: Base-Base interactions energy: -27.571 where: short stacking energy: -27.571 Base-Backbone interact. energy: -0.145 local terms energy: -53.167429 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -78.372654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.372654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.372654 (E_RNA) where: Base-Base interactions energy: -38.260 where: short stacking energy: -29.039 Base-Backbone interact. energy: 0.329 local terms energy: -40.441745 where: bonds (distance) C4'-P energy: -5.312 bonds (distance) P-C4' energy: -7.529 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -180.382095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.382095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.382095 (E_RNA) where: Base-Base interactions energy: -116.247 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.202 local terms energy: -63.932849 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -192.001993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.001993 (E_RNA) where: Base-Base interactions energy: -122.314 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.104 local terms energy: -69.583812 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -15.217 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -171.847570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.847570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.847570 (E_RNA) where: Base-Base interactions energy: -106.356 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.030 local terms energy: -65.461646 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -19.780 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -155.653129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.653129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.653129 (E_RNA) where: Base-Base interactions energy: -107.847 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.204 local terms energy: -47.602496 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -6.353 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -163.882476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.882476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.882476 (E_RNA) where: Base-Base interactions energy: -107.442 where: short stacking energy: -49.987 Base-Backbone interact. energy: -0.004 local terms energy: -56.435614 where: bonds (distance) C4'-P energy: -8.473 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -8.515 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -147.335600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.335600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.335600 (E_RNA) where: Base-Base interactions energy: -89.981 where: short stacking energy: -46.102 Base-Backbone interact. energy: -0.120 local terms energy: -57.235482 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -15.208 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: 305 Temperature: 1.200000 Total energy: -90.017360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.017360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.017360 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.023 local terms energy: -44.066487 where: bonds (distance) C4'-P energy: -5.832 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -71.996719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.996719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.996719 (E_RNA) where: Base-Base interactions energy: -23.170 where: short stacking energy: -23.170 Base-Backbone interact. energy: -0.057 local terms energy: -48.769180 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -10.624 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -72.954871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.954871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.954871 (E_RNA) where: Base-Base interactions energy: -24.729 where: short stacking energy: -19.081 Base-Backbone interact. energy: -0.233 local terms energy: -47.993277 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -69.922428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.922428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.922428 (E_RNA) where: Base-Base interactions energy: -19.899 where: short stacking energy: -19.899 Base-Backbone interact. energy: -0.219 local terms energy: -49.804381 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -6.041 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -186.576103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.576103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.576103 (E_RNA) where: Base-Base interactions energy: -119.690 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.007 local terms energy: -66.878885 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -8.448 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -178.851562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.851562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.851562 (E_RNA) where: Base-Base interactions energy: -114.644 where: short stacking energy: -50.180 Base-Backbone interact. energy: -0.678 local terms energy: -63.528762 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -13.864 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -176.257780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.257780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.257780 (E_RNA) where: Base-Base interactions energy: -112.432 where: short stacking energy: -51.476 Base-Backbone interact. energy: -0.265 local terms energy: -63.560361 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -152.845654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.845654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.845654 (E_RNA) where: Base-Base interactions energy: -94.655 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.115 local terms energy: -58.075619 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -144.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.194751 (E_RNA) where: Base-Base interactions energy: -86.893 where: short stacking energy: -50.896 Base-Backbone interact. energy: 0.344 local terms energy: -57.646251 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -8.285 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -141.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.955607 (E_RNA) where: Base-Base interactions energy: -90.473 where: short stacking energy: -50.943 Base-Backbone interact. energy: -0.029 local terms energy: -51.453449 where: bonds (distance) C4'-P energy: -6.381 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -82.513242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.513242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.513242 (E_RNA) where: Base-Base interactions energy: -42.477 where: short stacking energy: -42.477 Base-Backbone interact. energy: -0.043 local terms energy: -39.992989 where: bonds (distance) C4'-P energy: -5.040 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -2.467 tors. eta vs tors. theta energy: -8.192 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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -72.204980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.204980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.204980 (E_RNA) where: Base-Base interactions energy: -33.045 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.044 local terms energy: -39.115896 where: bonds (distance) C4'-P energy: -4.974 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -78.612903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.612903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.612903 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -30.918 Base-Backbone interact. energy: -0.527 local terms energy: -38.442957 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -74.748064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.748064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.748064 (E_RNA) where: Base-Base interactions energy: -22.884 where: short stacking energy: -22.884 Base-Backbone interact. energy: -0.071 local terms energy: -51.793692 where: bonds (distance) C4'-P energy: -8.887 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -177.245759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.245759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.245759 (E_RNA) where: Base-Base interactions energy: -116.068 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.004 local terms energy: -61.173671 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -3.530 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -175.828339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.828339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.828339 (E_RNA) where: Base-Base interactions energy: -112.100 where: short stacking energy: -57.806 Base-Backbone interact. energy: 0.714 local terms energy: -64.442333 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -175.188509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.188509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.188509 (E_RNA) where: Base-Base interactions energy: -110.022 where: short stacking energy: -49.869 Base-Backbone interact. energy: 0.539 local terms energy: -65.705897 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -135.145825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.145825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.145825 (E_RNA) where: Base-Base interactions energy: -74.492 where: short stacking energy: -36.755 Base-Backbone interact. energy: -0.080 local terms energy: -60.574198 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -8.573 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -164.056502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.056502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.056502 (E_RNA) where: Base-Base interactions energy: -103.737 where: short stacking energy: -49.935 Base-Backbone interact. energy: -0.260 local terms energy: -60.059328 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -134.887391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.887391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.887391 (E_RNA) where: Base-Base interactions energy: -84.977 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.093 local terms energy: -49.816880 where: bonds (distance) C4'-P energy: -6.886 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -74.270310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.270310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.270310 (E_RNA) where: Base-Base interactions energy: -26.573 where: short stacking energy: -26.573 Base-Backbone interact. energy: 0.733 local terms energy: -48.429910 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -84.031389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.031389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.031389 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -43.038 Base-Backbone interact. energy: 2.232 local terms energy: -41.735273 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -4.796 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -74.224336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.224336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.224336 (E_RNA) where: Base-Base interactions energy: -24.407 where: short stacking energy: -24.907 Base-Backbone interact. energy: -0.009 local terms energy: -49.808423 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -68.288525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.288525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.288525 (E_RNA) where: Base-Base interactions energy: -21.296 where: short stacking energy: -21.296 Base-Backbone interact. energy: 0.630 local terms energy: -47.622015 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -183.237269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.237269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.237269 (E_RNA) where: Base-Base interactions energy: -111.726 where: short stacking energy: -57.229 Base-Backbone interact. energy: -1.630 local terms energy: -69.881435 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -177.541159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.541159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.541159 (E_RNA) where: Base-Base interactions energy: -107.228 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.001 local terms energy: -70.312004 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -188.311886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.311886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.311886 (E_RNA) where: Base-Base interactions energy: -129.721 where: short stacking energy: -44.839 Base-Backbone interact. energy: -0.403 local terms energy: -58.188424 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -158.163073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.163073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.163073 (E_RNA) where: Base-Base interactions energy: -94.626 where: short stacking energy: -47.083 Base-Backbone interact. energy: -0.275 local terms energy: -63.262049 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -6.240 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -154.690033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.690033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.690033 (E_RNA) where: Base-Base interactions energy: -103.763 where: short stacking energy: -50.930 Base-Backbone interact. energy: -1.126 local terms energy: -49.800837 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -8.567 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -153.694518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.694518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.694518 (E_RNA) where: Base-Base interactions energy: -100.063 where: short stacking energy: -54.125 Base-Backbone interact. energy: 1.960 local terms energy: -55.592100 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -14.828 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -78.443604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.443604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.443604 (E_RNA) where: Base-Base interactions energy: -38.101 where: short stacking energy: -20.982 Base-Backbone interact. energy: -0.146 local terms energy: -40.197440 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: 0.279 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -74.573622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.573622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.573622 (E_RNA) where: Base-Base interactions energy: -24.052 where: short stacking energy: -15.652 Base-Backbone interact. energy: -0.026 local terms energy: -50.494983 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -74.944186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.944186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.944186 (E_RNA) where: Base-Base interactions energy: -31.637 where: short stacking energy: -27.486 Base-Backbone interact. energy: -0.099 local terms energy: -43.208346 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -72.468723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.468723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.468723 (E_RNA) where: Base-Base interactions energy: -34.210 where: short stacking energy: -27.716 Base-Backbone interact. energy: -0.075 local terms energy: -38.183605 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -8.595 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -180.077402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.077402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.077402 (E_RNA) where: Base-Base interactions energy: -114.927 where: short stacking energy: -59.419 Base-Backbone interact. energy: -0.003 local terms energy: -65.147713 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -180.784045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.784045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.784045 (E_RNA) where: Base-Base interactions energy: -117.615 where: short stacking energy: -56.265 Base-Backbone interact. energy: 1.061 local terms energy: -64.229575 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -167.198793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.198793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.198793 (E_RNA) where: Base-Base interactions energy: -109.856 where: short stacking energy: -51.456 Base-Backbone interact. energy: -0.017 local terms energy: -57.325826 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -6.433 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -165.081214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.081214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.081214 (E_RNA) where: Base-Base interactions energy: -98.519 where: short stacking energy: -48.741 Base-Backbone interact. energy: -0.108 local terms energy: -66.453759 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -146.213030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.213030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.213030 (E_RNA) where: Base-Base interactions energy: -86.330 where: short stacking energy: -39.413 Base-Backbone interact. energy: -0.622 local terms energy: -59.260944 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -158.608298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.608298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.608298 (E_RNA) where: Base-Base interactions energy: -97.921 where: short stacking energy: -47.173 Base-Backbone interact. energy: -0.798 local terms energy: -59.890058 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -12.191 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -73.542438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.542438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.542438 (E_RNA) where: Base-Base interactions energy: -27.006 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.043 local terms energy: -46.493596 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -75.318480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.318480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.318480 (E_RNA) where: Base-Base interactions energy: -33.371 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.117 local terms energy: -41.830300 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -2.537 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -89.050494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.050494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.050494 (E_RNA) where: Base-Base interactions energy: -34.751 where: short stacking energy: -34.751 Base-Backbone interact. energy: -0.058 local terms energy: -54.241787 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -67.032203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.032203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.032203 (E_RNA) where: Base-Base interactions energy: -20.157 where: short stacking energy: -20.157 Base-Backbone interact. energy: -0.214 local terms energy: -46.661132 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -179.957018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.957018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.957018 (E_RNA) where: Base-Base interactions energy: -114.902 where: short stacking energy: -56.978 Base-Backbone interact. energy: -0.342 local terms energy: -64.712829 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -11.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -180.952206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.952206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.952206 (E_RNA) where: Base-Base interactions energy: -110.468 where: short stacking energy: -57.705 Base-Backbone interact. energy: -1.280 local terms energy: -69.205074 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -19.064 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -177.958867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.958867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.958867 (E_RNA) where: Base-Base interactions energy: -109.000 where: short stacking energy: -56.405 Base-Backbone interact. energy: -0.371 local terms energy: -68.588005 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -160.958085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.958085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.958085 (E_RNA) where: Base-Base interactions energy: -103.825 where: short stacking energy: -51.646 Base-Backbone interact. energy: 1.866 local terms energy: -58.998676 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -158.266052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.266052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266052 (E_RNA) where: Base-Base interactions energy: -108.861 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.022 local terms energy: -49.382897 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -150.812131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.812131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.812131 (E_RNA) where: Base-Base interactions energy: -91.453 where: short stacking energy: -51.160 Base-Backbone interact. energy: -0.092 local terms energy: -59.266832 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -5.261 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -75.585990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.585990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.585990 (E_RNA) where: Base-Base interactions energy: -28.609 where: short stacking energy: -28.609 Base-Backbone interact. energy: -0.115 local terms energy: -46.861320 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -96.198998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.198998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.198998 (E_RNA) where: Base-Base interactions energy: -45.507 where: short stacking energy: -33.135 Base-Backbone interact. energy: -0.035 local terms energy: -50.657557 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -66.411170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.411170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.411170 (E_RNA) where: Base-Base interactions energy: -26.486 where: short stacking energy: -22.969 Base-Backbone interact. energy: -0.054 local terms energy: -39.871843 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -5.508 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: 310 Temperature: 1.350000 Total energy: -68.565393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.565393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.565393 (E_RNA) where: Base-Base interactions energy: -26.508 where: short stacking energy: -26.320 Base-Backbone interact. energy: -0.377 local terms energy: -41.680050 where: bonds (distance) C4'-P energy: -7.533 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -182.180696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.180696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.180696 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -49.447 Base-Backbone interact. energy: -0.310 local terms energy: -60.775270 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -10.896 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -175.479233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.479233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479233 (E_RNA) where: Base-Base interactions energy: -113.206 where: short stacking energy: -52.529 Base-Backbone interact. energy: -0.033 local terms energy: -62.240857 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -13.378 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -155.239116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.239116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.239116 (E_RNA) where: Base-Base interactions energy: -93.459 where: short stacking energy: -47.242 Base-Backbone interact. energy: -0.618 local terms energy: -61.162349 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -167.431837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.431837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.431837 (E_RNA) where: Base-Base interactions energy: -111.421 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.293 local terms energy: -55.717572 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -3.291 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -155.429305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.429305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.429305 (E_RNA) where: Base-Base interactions energy: -102.499 where: short stacking energy: -51.174 Base-Backbone interact. energy: -0.013 local terms energy: -52.916973 where: bonds (distance) C4'-P energy: -8.185 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -6.628 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -132.194188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.194188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.194188 (E_RNA) where: Base-Base interactions energy: -83.347 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.387 local terms energy: -48.460719 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -88.134727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.134727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.134727 (E_RNA) where: Base-Base interactions energy: -40.179 where: short stacking energy: -40.179 Base-Backbone interact. energy: -0.002 local terms energy: -47.953341 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -7.958 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -83.199013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.199013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.199013 (E_RNA) where: Base-Base interactions energy: -37.514 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.041 local terms energy: -45.644102 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -4.227 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -71.555244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.555244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.555244 (E_RNA) where: Base-Base interactions energy: -29.494 where: short stacking energy: -25.973 Base-Backbone interact. energy: -0.079 local terms energy: -41.982616 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -61.819722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.819722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.819722 (E_RNA) where: Base-Base interactions energy: -18.751 where: short stacking energy: -10.351 Base-Backbone interact. energy: -0.501 local terms energy: -42.567744 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: 3.476 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -172.140847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.140847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.140847 (E_RNA) where: Base-Base interactions energy: -106.720 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.029 local terms energy: -65.391690 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -15.642 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -176.877065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.877065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.877065 (E_RNA) where: Base-Base interactions energy: -116.162 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.309 local terms energy: -60.406799 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -15.424 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -170.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.059759 (E_RNA) where: Base-Base interactions energy: -109.113 where: short stacking energy: -52.764 Base-Backbone interact. energy: -0.058 local terms energy: -60.888927 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -14.462 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -162.532857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.532857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.532857 (E_RNA) where: Base-Base interactions energy: -100.384 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.082 local terms energy: -62.066380 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -146.315755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.315755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.315755 (E_RNA) where: Base-Base interactions energy: -91.241 where: short stacking energy: -46.336 Base-Backbone interact. energy: -0.129 local terms energy: -54.945935 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -144.362550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.362550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.362550 (E_RNA) where: Base-Base interactions energy: -92.065 where: short stacking energy: -44.933 Base-Backbone interact. energy: 0.104 local terms energy: -52.401852 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -7.477 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -12.710 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -77.835370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.835370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.835370 (E_RNA) where: Base-Base interactions energy: -43.446 where: short stacking energy: -38.184 Base-Backbone interact. energy: -0.239 local terms energy: -34.149674 where: bonds (distance) C4'-P energy: -6.606 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -0.689 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -75.571995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.571995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.571995 (E_RNA) where: Base-Base interactions energy: -28.074 where: short stacking energy: -24.146 Base-Backbone interact. energy: -0.014 local terms energy: -47.483297 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -3.354 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -73.178145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.178145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.178145 (E_RNA) where: Base-Base interactions energy: -29.274 where: short stacking energy: -25.127 Base-Backbone interact. energy: -0.230 local terms energy: -43.674094 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -75.768958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.768958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.768958 (E_RNA) where: Base-Base interactions energy: -37.911 where: short stacking energy: -17.363 Base-Backbone interact. energy: -0.276 local terms energy: -37.582734 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: 3.258 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -178.393600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.393600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.393600 (E_RNA) where: Base-Base interactions energy: -110.505 where: short stacking energy: -62.028 Base-Backbone interact. energy: -0.050 local terms energy: -67.838923 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -11.922 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -185.592516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.592516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.592516 (E_RNA) where: Base-Base interactions energy: -123.666 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.295 local terms energy: -61.630863 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -11.714 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -178.008708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.008708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.008708 (E_RNA) where: Base-Base interactions energy: -111.110 where: short stacking energy: -53.680 Base-Backbone interact. energy: -1.125 local terms energy: -65.773026 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -171.300626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.300626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.300626 (E_RNA) where: Base-Base interactions energy: -108.261 where: short stacking energy: -53.360 Base-Backbone interact. energy: -0.017 local terms energy: -63.022153 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -15.933 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -161.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.873388 (E_RNA) where: Base-Base interactions energy: -102.844 where: short stacking energy: -51.240 Base-Backbone interact. energy: -0.092 local terms energy: -58.937367 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -10.204 flat angles P-C4'-P energy: -9.356 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -154.162802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.162802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.162802 (E_RNA) where: Base-Base interactions energy: -96.695 where: short stacking energy: -57.854 Base-Backbone interact. energy: -0.500 local terms energy: -56.967774 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -92.790769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.790769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.790769 (E_RNA) where: Base-Base interactions energy: -44.224 where: short stacking energy: -28.403 Base-Backbone interact. energy: -0.170 local terms energy: -48.396559 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -3.016 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -76.006887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.006887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.006887 (E_RNA) where: Base-Base interactions energy: -30.386 where: short stacking energy: -30.386 Base-Backbone interact. energy: -0.103 local terms energy: -45.517552 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -7.544 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -72.998371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.998371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.998371 (E_RNA) where: Base-Base interactions energy: -22.992 where: short stacking energy: -22.992 Base-Backbone interact. energy: -0.019 local terms energy: -49.986965 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -68.882212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.882212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.882212 (E_RNA) where: Base-Base interactions energy: -30.471 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.328 local terms energy: -38.082564 where: bonds (distance) C4'-P energy: -8.188 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -189.336740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.336740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.336740 (E_RNA) where: Base-Base interactions energy: -118.851 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.402 local terms energy: -70.083219 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -179.984494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.984494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.984494 (E_RNA) where: Base-Base interactions energy: -112.656 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.089 local terms energy: -67.239686 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -169.421767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.421767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.421767 (E_RNA) where: Base-Base interactions energy: -100.778 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.003 local terms energy: -68.640360 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -13.087 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -160.509515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.509515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.509515 (E_RNA) where: Base-Base interactions energy: -92.933 where: short stacking energy: -50.847 Base-Backbone interact. energy: -0.093 local terms energy: -67.483929 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -10.552 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: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -166.295151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.295151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.295151 (E_RNA) where: Base-Base interactions energy: -107.982 where: short stacking energy: -51.978 Base-Backbone interact. energy: 0.371 local terms energy: -58.684159 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -143.716051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.716051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.716051 (E_RNA) where: Base-Base interactions energy: -90.946 where: short stacking energy: -31.846 Base-Backbone interact. energy: -0.301 local terms energy: -52.469960 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -10.206 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -81.952860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.952860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.952860 (E_RNA) where: Base-Base interactions energy: -32.402 where: short stacking energy: -30.097 Base-Backbone interact. energy: 2.061 local terms energy: -51.611794 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -71.025414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.025414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.025414 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -29.034 Base-Backbone interact. energy: -0.794 local terms energy: -34.936322 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -5.074 flat angles P-C4'-P energy: -3.224 tors. eta vs tors. theta energy: -2.158 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -69.438108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.438108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.438108 (E_RNA) where: Base-Base interactions energy: -20.616 where: short stacking energy: -20.033 Base-Backbone interact. energy: -0.046 local terms energy: -48.775909 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -74.676307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.676307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.676307 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -20.048 Base-Backbone interact. energy: -0.095 local terms energy: -40.990144 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -184.474932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.474932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.474932 (E_RNA) where: Base-Base interactions energy: -114.341 where: short stacking energy: -47.107 Base-Backbone interact. energy: -0.417 local terms energy: -69.716790 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -178.585266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.585266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.585266 (E_RNA) where: Base-Base interactions energy: -112.281 where: short stacking energy: -59.757 Base-Backbone interact. energy: -0.000 local terms energy: -66.303848 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -163.388512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.388512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.388512 (E_RNA) where: Base-Base interactions energy: -103.644 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.164 local terms energy: -59.580480 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -7.674 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -168.600413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.600413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.600413 (E_RNA) where: Base-Base interactions energy: -107.707 where: short stacking energy: -63.872 Base-Backbone interact. energy: -0.012 local terms energy: -60.881868 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -9.974 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -152.467338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.467338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.467338 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -50.995 Base-Backbone interact. energy: -0.077 local terms energy: -62.330353 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -147.062219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.062219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.062219 (E_RNA) where: Base-Base interactions energy: -89.872 where: short stacking energy: -39.828 Base-Backbone interact. energy: -0.168 local terms energy: -57.022689 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -10.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -85.096401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.096401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.096401 (E_RNA) where: Base-Base interactions energy: -28.837 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.005 local terms energy: -56.254007 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -7.117 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -73.828039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.828039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.828039 (E_RNA) where: Base-Base interactions energy: -29.166 where: short stacking energy: -22.858 Base-Backbone interact. energy: -0.166 local terms energy: -44.495414 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: 1.503 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -80.211759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.211759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.211759 (E_RNA) where: Base-Base interactions energy: -39.010 where: short stacking energy: -29.806 Base-Backbone interact. energy: 0.802 local terms energy: -42.004054 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -73.447914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.447914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.447914 (E_RNA) where: Base-Base interactions energy: -27.291 where: short stacking energy: -23.678 Base-Backbone interact. energy: -0.127 local terms energy: -46.029856 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -3.332 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -185.910452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.910452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.910452 (E_RNA) where: Base-Base interactions energy: -123.255 where: short stacking energy: -62.681 Base-Backbone interact. energy: -0.000 local terms energy: -62.655583 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -6.681 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -185.615377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.615377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.615377 (E_RNA) where: Base-Base interactions energy: -122.895 where: short stacking energy: -50.859 Base-Backbone interact. energy: -0.602 local terms energy: -62.118523 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -173.516739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.516739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.516739 (E_RNA) where: Base-Base interactions energy: -111.762 where: short stacking energy: -58.245 Base-Backbone interact. energy: 0.335 local terms energy: -62.089625 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -155.114330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.114330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.114330 (E_RNA) where: Base-Base interactions energy: -97.868 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.037 local terms energy: -57.209534 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -150.451064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.451064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.451064 (E_RNA) where: Base-Base interactions energy: -91.064 where: short stacking energy: -49.375 Base-Backbone interact. energy: -0.700 local terms energy: -58.687014 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -140.831825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.831825 (E_RNA) where: Base-Base interactions energy: -83.404 where: short stacking energy: -45.579 Base-Backbone interact. energy: 1.157 local terms energy: -58.584569 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -80.166257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.166257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.166257 (E_RNA) where: Base-Base interactions energy: -34.159 where: short stacking energy: -24.526 Base-Backbone interact. energy: -1.200 local terms energy: -44.807605 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -75.451472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.451472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.451472 (E_RNA) where: Base-Base interactions energy: -29.968 where: short stacking energy: -26.494 Base-Backbone interact. energy: -0.121 local terms energy: -45.361720 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -2.400 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -2.492 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -74.427096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.427096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.427096 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.090 local terms energy: -43.603712 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -74.142592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.142592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.142592 (E_RNA) where: Base-Base interactions energy: -30.418 where: short stacking energy: -27.850 Base-Backbone interact. energy: -0.593 local terms energy: -43.131993 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -176.002783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.002783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.002783 (E_RNA) where: Base-Base interactions energy: -116.692 where: short stacking energy: -55.077 Base-Backbone interact. energy: -0.004 local terms energy: -59.307143 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -6.159 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -181.663339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.663339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.663339 (E_RNA) where: Base-Base interactions energy: -114.164 where: short stacking energy: -57.624 Base-Backbone interact. energy: -0.000 local terms energy: -67.499120 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -15.778 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -180.281017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.281017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.281017 (E_RNA) where: Base-Base interactions energy: -121.809 where: short stacking energy: -55.209 Base-Backbone interact. energy: -1.039 local terms energy: -57.432398 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -10.079 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -15.183 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -162.531580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.531580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.531580 (E_RNA) where: Base-Base interactions energy: -100.065 where: short stacking energy: -53.019 Base-Backbone interact. energy: -0.080 local terms energy: -62.386777 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -143.470354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.470354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.470354 (E_RNA) where: Base-Base interactions energy: -86.770 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.039 local terms energy: -56.660506 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -130.707238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.707238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.707238 (E_RNA) where: Base-Base interactions energy: -75.499 where: short stacking energy: -38.642 Base-Backbone interact. energy: 0.512 local terms energy: -55.720001 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -72.018378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.018378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.018378 (E_RNA) where: Base-Base interactions energy: -25.166 where: short stacking energy: -25.166 Base-Backbone interact. energy: -0.103 local terms energy: -46.749274 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -74.614530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.614530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.614530 (E_RNA) where: Base-Base interactions energy: -36.356 where: short stacking energy: -29.704 Base-Backbone interact. energy: -0.116 local terms energy: -38.142218 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -5.449 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -78.033587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.033587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.033587 (E_RNA) where: Base-Base interactions energy: -33.736 where: short stacking energy: -23.535 Base-Backbone interact. energy: -0.170 local terms energy: -44.127508 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -0.972 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -67.127196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.127196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.127196 (E_RNA) where: Base-Base interactions energy: -30.492 where: short stacking energy: -22.976 Base-Backbone interact. energy: -0.027 local terms energy: -36.608032 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: 0.193 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -181.294837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.294837 (E_RNA) where: Base-Base interactions energy: -122.788 where: short stacking energy: -48.820 Base-Backbone interact. energy: -0.062 local terms energy: -58.445323 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -174.972353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.972353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.972353 (E_RNA) where: Base-Base interactions energy: -111.799 where: short stacking energy: -49.293 Base-Backbone interact. energy: -0.073 local terms energy: -63.100330 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -10.032 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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -170.882853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.882853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.882853 (E_RNA) where: Base-Base interactions energy: -109.884 where: short stacking energy: -44.555 Base-Backbone interact. energy: -0.497 local terms energy: -60.501478 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -161.149259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.149259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.149259 (E_RNA) where: Base-Base interactions energy: -100.720 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.012 local terms energy: -60.417507 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -144.327128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.327128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.327128 (E_RNA) where: Base-Base interactions energy: -81.587 where: short stacking energy: -38.213 Base-Backbone interact. energy: -0.350 local terms energy: -62.390111 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -147.270840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.270840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.270840 (E_RNA) where: Base-Base interactions energy: -94.756 where: short stacking energy: -42.334 Base-Backbone interact. energy: -0.025 local terms energy: -52.489778 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -7.667 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: 318 Temperature: 1.200000 Total energy: -96.813018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.813018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.813018 (E_RNA) where: Base-Base interactions energy: -47.097 where: short stacking energy: -31.552 Base-Backbone interact. energy: -0.158 local terms energy: -49.558598 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -78.220029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.220029 (E_RNA) where: Base-Base interactions energy: -28.336 where: short stacking energy: -28.090 Base-Backbone interact. energy: 0.895 local terms energy: -50.779298 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -73.101840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.101840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.101840 (E_RNA) where: Base-Base interactions energy: -27.676 where: short stacking energy: -27.676 Base-Backbone interact. energy: -0.115 local terms energy: -45.311153 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -76.278904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.278904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.278904 (E_RNA) where: Base-Base interactions energy: -30.336 where: short stacking energy: -30.315 Base-Backbone interact. energy: -0.135 local terms energy: -45.808218 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -187.403482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.403482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.403482 (E_RNA) where: Base-Base interactions energy: -122.198 where: short stacking energy: -57.224 Base-Backbone interact. energy: -0.013 local terms energy: -65.192857 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -182.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.398027 (E_RNA) where: Base-Base interactions energy: -118.684 where: short stacking energy: -48.951 Base-Backbone interact. energy: -0.270 local terms energy: -63.444015 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -187.049424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.049424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.049424 (E_RNA) where: Base-Base interactions energy: -130.322 where: short stacking energy: -54.909 Base-Backbone interact. energy: -0.226 local terms energy: -56.501929 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -9.635 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -6.088 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -166.379493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.379493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.379493 (E_RNA) where: Base-Base interactions energy: -105.817 where: short stacking energy: -38.100 Base-Backbone interact. energy: -0.206 local terms energy: -60.355953 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -10.094 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -156.112225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.112225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.112225 (E_RNA) where: Base-Base interactions energy: -101.281 where: short stacking energy: -47.336 Base-Backbone interact. energy: -0.099 local terms energy: -54.732539 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -6.227 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -147.736881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.736881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.736881 (E_RNA) where: Base-Base interactions energy: -94.549 where: short stacking energy: -44.677 Base-Backbone interact. energy: -0.101 local terms energy: -53.086323 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -9.903 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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -84.567810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.567810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.567810 (E_RNA) where: Base-Base interactions energy: -35.945 where: short stacking energy: -35.945 Base-Backbone interact. energy: -0.102 local terms energy: -48.521613 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -70.052858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.052858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.052858 (E_RNA) where: Base-Base interactions energy: -25.709 where: short stacking energy: -25.376 Base-Backbone interact. energy: -0.012 local terms energy: -44.331650 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: 0.047 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: 319 Temperature: 1.300000 Total energy: -91.599743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.599743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.599743 (E_RNA) where: Base-Base interactions energy: -47.120 where: short stacking energy: -26.751 Base-Backbone interact. energy: -0.113 local terms energy: -44.366472 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -5.970 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -70.452658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.452658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.452658 (E_RNA) where: Base-Base interactions energy: -36.478 where: short stacking energy: -23.306 Base-Backbone interact. energy: -0.176 local terms energy: -33.798297 where: bonds (distance) C4'-P energy: -9.230 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: 3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -182.620432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.620432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.620432 (E_RNA) where: Base-Base interactions energy: -119.468 where: short stacking energy: -60.727 Base-Backbone interact. energy: -0.080 local terms energy: -63.072372 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -172.043856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.043856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043856 (E_RNA) where: Base-Base interactions energy: -113.113 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.781 local terms energy: -58.149826 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -171.224005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.224005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.224005 (E_RNA) where: Base-Base interactions energy: -109.138 where: short stacking energy: -53.904 Base-Backbone interact. energy: 2.596 local terms energy: -64.682328 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -17.155 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -153.293947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.293947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.293947 (E_RNA) where: Base-Base interactions energy: -96.295 where: short stacking energy: -40.580 Base-Backbone interact. energy: -0.214 local terms energy: -56.784964 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -154.399456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.399456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.399456 (E_RNA) where: Base-Base interactions energy: -93.656 where: short stacking energy: -50.222 Base-Backbone interact. energy: -0.117 local terms energy: -60.626494 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -15.373 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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -143.686301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.686301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.686301 (E_RNA) where: Base-Base interactions energy: -89.379 where: short stacking energy: -38.132 Base-Backbone interact. energy: -0.034 local terms energy: -54.272635 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -9.583 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -73.704848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.704848 (E_RNA) where: Base-Base interactions energy: -32.536 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.164 local terms energy: -41.004859 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -7.394 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -78.605843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.605843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.605843 (E_RNA) where: Base-Base interactions energy: -33.159 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.086 local terms energy: -45.361433 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -4.846 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -70.549632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.549632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.549632 (E_RNA) where: Base-Base interactions energy: -29.720 where: short stacking energy: -28.360 Base-Backbone interact. energy: -0.042 local terms energy: -40.787706 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -65.042343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.042343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.042343 (E_RNA) where: Base-Base interactions energy: -24.382 where: short stacking energy: -24.009 Base-Backbone interact. energy: -0.169 local terms energy: -40.490664 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -173.816825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.816825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.816825 (E_RNA) where: Base-Base interactions energy: -110.846 where: short stacking energy: -60.293 Base-Backbone interact. energy: -0.033 local terms energy: -62.937746 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -179.984221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.984221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.984221 (E_RNA) where: Base-Base interactions energy: -119.590 where: short stacking energy: -52.332 Base-Backbone interact. energy: 0.493 local terms energy: -60.886519 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -179.060825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.060825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.060825 (E_RNA) where: Base-Base interactions energy: -122.401 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.005 local terms energy: -56.655402 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -160.377082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.377082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.377082 (E_RNA) where: Base-Base interactions energy: -103.763 where: short stacking energy: -44.754 Base-Backbone interact. energy: -0.202 local terms energy: -56.412168 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -156.273850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.273850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.273850 (E_RNA) where: Base-Base interactions energy: -96.062 where: short stacking energy: -41.900 Base-Backbone interact. energy: -0.144 local terms energy: -60.068098 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -12.255 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -135.761440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.761440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.761440 (E_RNA) where: Base-Base interactions energy: -85.480 where: short stacking energy: -48.451 Base-Backbone interact. energy: -0.009 local terms energy: -50.271796 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -84.027409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.027409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.027409 (E_RNA) where: Base-Base interactions energy: -52.203 where: short stacking energy: -25.091 Base-Backbone interact. energy: -0.547 local terms energy: -31.277372 where: bonds (distance) C4'-P energy: -3.803 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: 3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -85.873538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.873538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.873538 (E_RNA) where: Base-Base interactions energy: -41.649 where: short stacking energy: -29.059 Base-Backbone interact. energy: 0.842 local terms energy: -45.066057 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -3.978 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -72.150115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.150115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.150115 (E_RNA) where: Base-Base interactions energy: -29.803 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.025 local terms energy: -42.321635 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -3.174 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -83.631525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.631525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.631525 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -17.964 Base-Backbone interact. energy: -0.428 local terms energy: -42.119260 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -9.210 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -6.103 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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -180.458408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.458408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.458408 (E_RNA) where: Base-Base interactions energy: -119.808 where: short stacking energy: -51.115 Base-Backbone interact. energy: -0.028 local terms energy: -60.622299 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -166.528122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.528122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.528122 (E_RNA) where: Base-Base interactions energy: -102.754 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.006 local terms energy: -63.768110 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -171.818725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.818725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.818725 (E_RNA) where: Base-Base interactions energy: -108.219 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.281 local terms energy: -63.318502 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -14.322 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: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -174.820451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.820451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.820451 (E_RNA) where: Base-Base interactions energy: -116.813 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.087 local terms energy: -57.920000 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -151.850183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.850183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.850183 (E_RNA) where: Base-Base interactions energy: -94.584 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.011 local terms energy: -57.254914 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -11.215 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -148.166515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.166515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.166515 (E_RNA) where: Base-Base interactions energy: -88.933 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.057 local terms energy: -59.176418 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -7.739 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -81.570208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.570208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.570208 (E_RNA) where: Base-Base interactions energy: -35.523 where: short stacking energy: -32.472 Base-Backbone interact. energy: -0.065 local terms energy: -45.982076 where: bonds (distance) C4'-P energy: -7.437 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -6.741 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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -82.508428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.508428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.508428 (E_RNA) where: Base-Base interactions energy: -36.950 where: short stacking energy: -31.263 Base-Backbone interact. energy: -0.120 local terms energy: -45.438175 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -100.167240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.167240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.167240 (E_RNA) where: Base-Base interactions energy: -60.040 where: short stacking energy: -19.601 Base-Backbone interact. energy: -0.756 local terms energy: -39.371551 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -2.397 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -65.401390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.401390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.401390 (E_RNA) where: Base-Base interactions energy: -19.176 where: short stacking energy: -18.296 Base-Backbone interact. energy: 0.149 local terms energy: -46.374464 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -184.255040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.255040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.255040 (E_RNA) where: Base-Base interactions energy: -120.458 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.319 local terms energy: -63.478099 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -185.147755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.147755 (E_RNA) where: Base-Base interactions energy: -122.767 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.001 local terms energy: -62.379097 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -157.650825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.650825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.650825 (E_RNA) where: Base-Base interactions energy: -102.640 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.188 local terms energy: -54.822714 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -8.734 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -7.999 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -156.762041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.762041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.762041 (E_RNA) where: Base-Base interactions energy: -92.920 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.800 local terms energy: -63.042034 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -161.832645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.832645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.832645 (E_RNA) where: Base-Base interactions energy: -108.571 where: short stacking energy: -44.076 Base-Backbone interact. energy: -0.083 local terms energy: -53.178507 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -144.423937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.423937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.423937 (E_RNA) where: Base-Base interactions energy: -85.506 where: short stacking energy: -43.459 Base-Backbone interact. energy: -0.591 local terms energy: -58.327348 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -9.021 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -10.783 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -78.631626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.631626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.631626 (E_RNA) where: Base-Base interactions energy: -31.165 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.692 local terms energy: -46.774791 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -9.123 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -10.234 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: 323 Temperature: 1.250000 Total energy: -72.259715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.259715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.259715 (E_RNA) where: Base-Base interactions energy: -29.669 where: short stacking energy: -11.749 Base-Backbone interact. energy: -0.040 local terms energy: -42.550815 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: 3.827 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -83.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.593275 (E_RNA) where: Base-Base interactions energy: -35.641 where: short stacking energy: -35.641 Base-Backbone interact. energy: -0.001 local terms energy: -47.951123 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -7.429 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: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -70.453323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.453323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.453323 (E_RNA) where: Base-Base interactions energy: -29.727 where: short stacking energy: -29.727 Base-Backbone interact. energy: 1.340 local terms energy: -42.066406 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -181.287196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.287196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.287196 (E_RNA) where: Base-Base interactions energy: -117.401 where: short stacking energy: -63.758 Base-Backbone interact. energy: -0.003 local terms energy: -63.883015 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -179.991314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.991314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.991314 (E_RNA) where: Base-Base interactions energy: -116.309 where: short stacking energy: -54.666 Base-Backbone interact. energy: -0.169 local terms energy: -63.513154 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -9.914 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -157.889862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.889862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.889862 (E_RNA) where: Base-Base interactions energy: -108.605 where: short stacking energy: -43.371 Base-Backbone interact. energy: -0.083 local terms energy: -49.200891 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -5.881 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -148.249928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.249928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.249928 (E_RNA) where: Base-Base interactions energy: -93.492 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.277 local terms energy: -54.480203 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -155.993299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.993299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.993299 (E_RNA) where: Base-Base interactions energy: -94.759 where: short stacking energy: -56.722 Base-Backbone interact. energy: -0.001 local terms energy: -61.233228 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -10.718 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -158.733439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.733439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.733439 (E_RNA) where: Base-Base interactions energy: -90.665 where: short stacking energy: -49.100 Base-Backbone interact. energy: -0.182 local terms energy: -67.886756 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -15.479 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -89.044742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.044742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.044742 (E_RNA) where: Base-Base interactions energy: -42.877 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.212 local terms energy: -45.956135 where: bonds (distance) C4'-P energy: -6.088 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -79.532547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.532547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.532547 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.066 local terms energy: -44.905223 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -78.849889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.849889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.849889 (E_RNA) where: Base-Base interactions energy: -27.566 where: short stacking energy: -27.089 Base-Backbone interact. energy: -0.018 local terms energy: -51.265523 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -79.588202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.588202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.588202 (E_RNA) where: Base-Base interactions energy: -36.058 where: short stacking energy: -20.314 Base-Backbone interact. energy: -1.212 local terms energy: -42.318780 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -185.497685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.497685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.497685 (E_RNA) where: Base-Base interactions energy: -115.838 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.240 local terms energy: -69.419904 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -178.932679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.932679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.932679 (E_RNA) where: Base-Base interactions energy: -123.553 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.176 local terms energy: -55.204078 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -5.028 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -170.908080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.908080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.908080 (E_RNA) where: Base-Base interactions energy: -100.163 where: short stacking energy: -57.971 Base-Backbone interact. energy: -0.001 local terms energy: -70.743487 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -155.386190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.386190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.386190 (E_RNA) where: Base-Base interactions energy: -98.603 where: short stacking energy: -48.476 Base-Backbone interact. energy: -0.053 local terms energy: -56.730441 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -8.055 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: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -157.173876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.173876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.173876 (E_RNA) where: Base-Base interactions energy: -96.362 where: short stacking energy: -51.222 Base-Backbone interact. energy: -0.010 local terms energy: -60.801795 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -139.355804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.355804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.355804 (E_RNA) where: Base-Base interactions energy: -90.893 where: short stacking energy: -51.424 Base-Backbone interact. energy: 0.044 local terms energy: -48.506843 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -78.540719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.540719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.540719 (E_RNA) where: Base-Base interactions energy: -27.542 where: short stacking energy: -26.475 Base-Backbone interact. energy: -0.217 local terms energy: -50.781906 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -85.051459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.051459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.051459 (E_RNA) where: Base-Base interactions energy: -37.922 where: short stacking energy: -35.448 Base-Backbone interact. energy: -0.155 local terms energy: -46.973912 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -73.010557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.010557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.010557 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -22.596 Base-Backbone interact. energy: -0.378 local terms energy: -42.119309 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -73.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.728663 (E_RNA) where: Base-Base interactions energy: -29.600 where: short stacking energy: -29.157 Base-Backbone interact. energy: -1.484 local terms energy: -42.645467 where: bonds (distance) C4'-P energy: -7.846 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -10.483 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -181.336068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.336068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.336068 (E_RNA) where: Base-Base interactions energy: -110.340 where: short stacking energy: -51.104 Base-Backbone interact. energy: -0.259 local terms energy: -70.736601 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -171.360877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.360877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.360877 (E_RNA) where: Base-Base interactions energy: -110.426 where: short stacking energy: -52.812 Base-Backbone interact. energy: 0.202 local terms energy: -61.136916 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -8.625 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: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -173.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.136080 (E_RNA) where: Base-Base interactions energy: -105.100 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.001 local terms energy: -68.035275 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -161.755012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.755012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.755012 (E_RNA) where: Base-Base interactions energy: -99.361 where: short stacking energy: -61.206 Base-Backbone interact. energy: -0.001 local terms energy: -62.393501 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -168.980561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.980561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.980561 (E_RNA) where: Base-Base interactions energy: -105.595 where: short stacking energy: -53.574 Base-Backbone interact. energy: -0.013 local terms energy: -63.372745 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -134.795736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.795736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.795736 (E_RNA) where: Base-Base interactions energy: -80.600 where: short stacking energy: -41.313 Base-Backbone interact. energy: -0.158 local terms energy: -54.037184 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -90.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.478660 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -32.683 Base-Backbone interact. energy: -0.117 local terms energy: -51.557324 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -4.864 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -82.459990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.459990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.459990 (E_RNA) where: Base-Base interactions energy: -40.008 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.113 local terms energy: -42.339301 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -11.161 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -7.068 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -77.474270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.474270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.474270 (E_RNA) where: Base-Base interactions energy: -31.552 where: short stacking energy: -28.767 Base-Backbone interact. energy: 0.416 local terms energy: -46.338753 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -3.284 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -74.100875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.100875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.100875 (E_RNA) where: Base-Base interactions energy: -36.785 where: short stacking energy: -29.184 Base-Backbone interact. energy: -0.141 local terms energy: -37.174653 where: bonds (distance) C4'-P energy: -5.577 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -8.291 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: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -176.210637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.210637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.210637 (E_RNA) where: Base-Base interactions energy: -113.035 where: short stacking energy: -50.121 Base-Backbone interact. energy: 1.581 local terms energy: -64.757064 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -13.489 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -168.038296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.038296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.038296 (E_RNA) where: Base-Base interactions energy: -110.897 where: short stacking energy: -54.719 Base-Backbone interact. energy: -0.011 local terms energy: -57.130865 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -169.766754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.766754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.766754 (E_RNA) where: Base-Base interactions energy: -106.900 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.300 local terms energy: -62.566461 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -12.754 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -147.758054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.758054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.758054 (E_RNA) where: Base-Base interactions energy: -93.427 where: short stacking energy: -45.940 Base-Backbone interact. energy: -0.002 local terms energy: -54.328493 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -160.830475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.830475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.830475 (E_RNA) where: Base-Base interactions energy: -95.090 where: short stacking energy: -54.515 Base-Backbone interact. energy: -0.007 local terms energy: -65.733068 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -136.541979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.541979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.541979 (E_RNA) where: Base-Base interactions energy: -91.919 where: short stacking energy: -37.921 Base-Backbone interact. energy: -0.167 local terms energy: -44.456609 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -3.927 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: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -74.653092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.653092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.653092 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -23.409 Base-Backbone interact. energy: 1.223 local terms energy: -40.992917 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -76.505887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.505887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.505887 (E_RNA) where: Base-Base interactions energy: -34.286 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.064 local terms energy: -42.155141 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -76.848407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.848407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.848407 (E_RNA) where: Base-Base interactions energy: -25.309 where: short stacking energy: -25.309 Base-Backbone interact. energy: 0.145 local terms energy: -51.684120 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -9.662 flat angles P-C4'-P energy: -8.253 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -73.456956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.456956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.456956 (E_RNA) where: Base-Base interactions energy: -33.292 where: short stacking energy: -26.122 Base-Backbone interact. energy: -1.084 local terms energy: -39.081001 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -175.352946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.352946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.352946 (E_RNA) where: Base-Base interactions energy: -109.217 where: short stacking energy: -53.712 Base-Backbone interact. energy: -0.076 local terms energy: -66.060709 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -16.812 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -157.749457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.749457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.749457 (E_RNA) where: Base-Base interactions energy: -93.033 where: short stacking energy: -50.366 Base-Backbone interact. energy: -0.715 local terms energy: -64.000835 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -14.029 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -164.305244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.305244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.305244 (E_RNA) where: Base-Base interactions energy: -96.288 where: short stacking energy: -56.384 Base-Backbone interact. energy: -0.009 local terms energy: -68.008035 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -10.115 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -161.321450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.321450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.321450 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.894 local terms energy: -58.987429 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -156.092609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.092609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.092609 (E_RNA) where: Base-Base interactions energy: -96.783 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.222 local terms energy: -59.088341 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -13.888 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -142.141294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.141294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.141294 (E_RNA) where: Base-Base interactions energy: -88.088 where: short stacking energy: -36.984 Base-Backbone interact. energy: -1.213 local terms energy: -52.840528 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -84.982642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.982642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.982642 (E_RNA) where: Base-Base interactions energy: -42.161 where: short stacking energy: -15.547 Base-Backbone interact. energy: -0.294 local terms energy: -42.527611 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: 1.195 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -82.890303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.890303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.890303 (E_RNA) where: Base-Base interactions energy: -32.116 where: short stacking energy: -32.116 Base-Backbone interact. energy: -0.036 local terms energy: -50.738970 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -6.463 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -79.108380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.108380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.108380 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -35.446 Base-Backbone interact. energy: -0.025 local terms energy: -43.637058 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -6.689 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -10.154 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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -68.890006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.890006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.890006 (E_RNA) where: Base-Base interactions energy: -23.087 where: short stacking energy: -23.087 Base-Backbone interact. energy: 1.287 local terms energy: -47.089863 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -7.005 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -168.895203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.895203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.895203 (E_RNA) where: Base-Base interactions energy: -107.138 where: short stacking energy: -59.962 Base-Backbone interact. energy: -0.001 local terms energy: -61.755868 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -14.724 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -176.885945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.885945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.885945 (E_RNA) where: Base-Base interactions energy: -105.705 where: short stacking energy: -58.609 Base-Backbone interact. energy: -0.001 local terms energy: -71.180631 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -11.248 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -159.860251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.860251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.860251 (E_RNA) where: Base-Base interactions energy: -107.883 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.167 local terms energy: -51.810142 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -10.194 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -159.247615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.247615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.247615 (E_RNA) where: Base-Base interactions energy: -92.948 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.363 local terms energy: -65.936140 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -166.114285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.114285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.114285 (E_RNA) where: Base-Base interactions energy: -104.410 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.003 local terms energy: -61.701568 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -84.801137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.801137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.801137 (E_RNA) where: Base-Base interactions energy: -37.093 where: short stacking energy: -23.973 Base-Backbone interact. energy: -1.222 local terms energy: -46.486171 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -133.226626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.226626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.226626 (E_RNA) where: Base-Base interactions energy: -86.746 where: short stacking energy: -37.862 Base-Backbone interact. energy: 1.997 local terms energy: -48.477559 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -9.182 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: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -66.130680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.130680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.130680 (E_RNA) where: Base-Base interactions energy: -20.425 where: short stacking energy: -19.338 Base-Backbone interact. energy: -0.219 local terms energy: -45.487531 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -5.374 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -73.362342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.362342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.362342 (E_RNA) where: Base-Base interactions energy: -30.044 where: short stacking energy: -30.044 Base-Backbone interact. energy: 0.080 local terms energy: -43.397749 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -4.676 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -71.845557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.845557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.845557 (E_RNA) where: Base-Base interactions energy: -21.478 where: short stacking energy: -19.579 Base-Backbone interact. energy: -0.003 local terms energy: -50.364645 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -182.834682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.834682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.834682 (E_RNA) where: Base-Base interactions energy: -118.063 where: short stacking energy: -55.497 Base-Backbone interact. energy: -1.377 local terms energy: -63.394196 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -176.202229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.202229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.202229 (E_RNA) where: Base-Base interactions energy: -112.935 where: short stacking energy: -57.850 Base-Backbone interact. energy: -0.004 local terms energy: -63.263592 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -7.871 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: 330 Temperature: 1.000000 Total energy: -156.380588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.380588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.380588 (E_RNA) where: Base-Base interactions energy: -93.787 where: short stacking energy: -49.723 Base-Backbone interact. energy: -0.067 local terms energy: -62.527091 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -11.194 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -154.212551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.212551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.212551 (E_RNA) where: Base-Base interactions energy: -93.369 where: short stacking energy: -50.328 Base-Backbone interact. energy: 0.943 local terms energy: -61.786947 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -11.160 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: 330 Temperature: 1.100000 Total energy: -159.068264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.068264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.068264 (E_RNA) where: Base-Base interactions energy: -108.127 where: short stacking energy: -43.672 Base-Backbone interact. energy: 0.474 local terms energy: -51.414797 where: bonds (distance) C4'-P energy: -7.949 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -136.364388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.364388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.364388 (E_RNA) where: Base-Base interactions energy: -81.972 where: short stacking energy: -37.213 Base-Backbone interact. energy: -0.146 local terms energy: -54.246588 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -81.043419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.043419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.043419 (E_RNA) where: Base-Base interactions energy: -34.724 where: short stacking energy: -32.199 Base-Backbone interact. energy: -0.100 local terms energy: -46.219305 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -2.974 tors. eta vs tors. theta energy: -5.577 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: 330 Temperature: 1.250000 Total energy: -119.758124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.758124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.758124 (E_RNA) where: Base-Base interactions energy: -76.693 where: short stacking energy: -33.563 Base-Backbone interact. energy: -0.011 local terms energy: -43.053615 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -62.961956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.961956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.961956 (E_RNA) where: Base-Base interactions energy: -24.026 where: short stacking energy: -19.670 Base-Backbone interact. energy: -0.352 local terms energy: -38.584443 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: 2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -83.417502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.417502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.417502 (E_RNA) where: Base-Base interactions energy: -45.629 where: short stacking energy: -18.620 Base-Backbone interact. energy: 1.523 local terms energy: -39.311504 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -8.042 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: 0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -179.269493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.269493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.269493 (E_RNA) where: Base-Base interactions energy: -111.072 where: short stacking energy: -55.827 Base-Backbone interact. energy: -0.052 local terms energy: -68.145451 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -178.602929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.602929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.602929 (E_RNA) where: Base-Base interactions energy: -114.014 where: short stacking energy: -66.346 Base-Backbone interact. energy: -1.254 local terms energy: -63.334096 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -150.201771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.201771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.201771 (E_RNA) where: Base-Base interactions energy: -98.511 where: short stacking energy: -42.606 Base-Backbone interact. energy: -0.048 local terms energy: -51.642839 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -162.850661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.850661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.850661 (E_RNA) where: Base-Base interactions energy: -97.474 where: short stacking energy: -51.913 Base-Backbone interact. energy: -0.169 local terms energy: -65.208053 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -16.711 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -147.625611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.625611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.625611 (E_RNA) where: Base-Base interactions energy: -98.238 where: short stacking energy: -42.689 Base-Backbone interact. energy: -0.246 local terms energy: -49.142183 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -160.892778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.892778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.892778 (E_RNA) where: Base-Base interactions energy: -109.135 where: short stacking energy: -31.369 Base-Backbone interact. energy: -0.105 local terms energy: -51.652536 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -77.700903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.700903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.700903 (E_RNA) where: Base-Base interactions energy: -32.585 where: short stacking energy: -16.677 Base-Backbone interact. energy: 2.034 local terms energy: -47.149576 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -83.786900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.786900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.786900 (E_RNA) where: Base-Base interactions energy: -39.153 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.170 local terms energy: -44.463917 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: 0.733 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -75.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.718945 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -28.101 Base-Backbone interact. energy: 0.473 local terms energy: -47.058515 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -82.814709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.814709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.814709 (E_RNA) where: Base-Base interactions energy: -43.355 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.084 local terms energy: -39.375441 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -8.678 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -174.554872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.554872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.554872 (E_RNA) where: Base-Base interactions energy: -108.659 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.016 local terms energy: -65.879142 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -176.360145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.360145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.360145 (E_RNA) where: Base-Base interactions energy: -115.032 where: short stacking energy: -57.897 Base-Backbone interact. energy: -0.241 local terms energy: -61.087670 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -16.300 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -164.253789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.253789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.253789 (E_RNA) where: Base-Base interactions energy: -100.991 where: short stacking energy: -59.111 Base-Backbone interact. energy: -0.000 local terms energy: -63.262198 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -8.557 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -149.810806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.810806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.810806 (E_RNA) where: Base-Base interactions energy: -92.075 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.138 local terms energy: -57.598064 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -152.795860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.795860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.795860 (E_RNA) where: Base-Base interactions energy: -95.393 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.074 local terms energy: -57.329071 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -136.291534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.291534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.291534 (E_RNA) where: Base-Base interactions energy: -82.091 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.217 local terms energy: -53.983836 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -71.538242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.538242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.538242 (E_RNA) where: Base-Base interactions energy: -22.078 where: short stacking energy: -22.078 Base-Backbone interact. energy: 0.404 local terms energy: -49.863942 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -77.051301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.051301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.051301 (E_RNA) where: Base-Base interactions energy: -34.218 where: short stacking energy: -15.112 Base-Backbone interact. energy: -0.313 local terms energy: -42.520385 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -68.565225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.565225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.565225 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -31.264 Base-Backbone interact. energy: -0.085 local terms energy: -30.812548 where: bonds (distance) C4'-P energy: -3.246 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -66.389559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.389559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.389559 (E_RNA) where: Base-Base interactions energy: -22.260 where: short stacking energy: -22.260 Base-Backbone interact. energy: -0.251 local terms energy: -43.878274 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -176.744450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.744450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.744450 (E_RNA) where: Base-Base interactions energy: -106.624 where: short stacking energy: -57.089 Base-Backbone interact. energy: 0.016 local terms energy: -70.136447 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -170.697056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.697056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.697056 (E_RNA) where: Base-Base interactions energy: -107.006 where: short stacking energy: -58.346 Base-Backbone interact. energy: 0.629 local terms energy: -64.319273 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -167.816975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.816975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.816975 (E_RNA) where: Base-Base interactions energy: -100.662 where: short stacking energy: -47.350 Base-Backbone interact. energy: -0.003 local terms energy: -67.152667 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -150.792772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.792772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.792772 (E_RNA) where: Base-Base interactions energy: -90.234 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.029 local terms energy: -60.529770 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -13.760 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -152.881323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.881323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.881323 (E_RNA) where: Base-Base interactions energy: -102.143 where: short stacking energy: -42.329 Base-Backbone interact. energy: -0.058 local terms energy: -50.680121 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -11.137 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -111.958165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.958165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.958165 (E_RNA) where: Base-Base interactions energy: -62.702 where: short stacking energy: -32.573 Base-Backbone interact. energy: -0.172 local terms energy: -49.084084 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -127.744820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.744820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.744820 (E_RNA) where: Base-Base interactions energy: -78.539 where: short stacking energy: -42.328 Base-Backbone interact. energy: -0.433 local terms energy: -48.773042 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -9.772 flat angles C4'-P-C4' energy: -5.354 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -77.380600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.380600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.380600 (E_RNA) where: Base-Base interactions energy: -36.183 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.615 local terms energy: -40.582362 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -4.603 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -79.859216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.859216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.859216 (E_RNA) where: Base-Base interactions energy: -35.554 where: short stacking energy: -15.076 Base-Backbone interact. energy: -0.065 local terms energy: -44.239839 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -68.648920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.648920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.648920 (E_RNA) where: Base-Base interactions energy: -32.897 where: short stacking energy: -24.069 Base-Backbone interact. energy: -0.112 local terms energy: -35.640265 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -5.317 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -1.594 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -178.636779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.636779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.636779 (E_RNA) where: Base-Base interactions energy: -110.911 where: short stacking energy: -56.627 Base-Backbone interact. energy: -0.059 local terms energy: -67.666530 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.015 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -177.066068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.066068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.066068 (E_RNA) where: Base-Base interactions energy: -115.793 where: short stacking energy: -50.842 Base-Backbone interact. energy: -0.275 local terms energy: -60.998099 where: bonds (distance) C4'-P energy: -9.487 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -8.142 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: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -176.753558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.753558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.753558 (E_RNA) where: Base-Base interactions energy: -117.458 where: short stacking energy: -53.928 Base-Backbone interact. energy: -0.377 local terms energy: -58.918453 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -8.186 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -149.870597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.870597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.870597 (E_RNA) where: Base-Base interactions energy: -90.022 where: short stacking energy: -47.228 Base-Backbone interact. energy: -0.274 local terms energy: -59.575057 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -140.161219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.161219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.161219 (E_RNA) where: Base-Base interactions energy: -89.067 where: short stacking energy: -34.934 Base-Backbone interact. energy: -0.198 local terms energy: -50.896387 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -77.660013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.660013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.660013 (E_RNA) where: Base-Base interactions energy: -32.887 where: short stacking energy: -18.921 Base-Backbone interact. energy: 0.647 local terms energy: -45.420890 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -9.632 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: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -88.742216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.742216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.742216 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -37.277 Base-Backbone interact. energy: -0.030 local terms energy: -50.645860 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -11.197 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -127.555753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.555753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.555753 (E_RNA) where: Base-Base interactions energy: -76.922 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.128 local terms energy: -50.505814 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -73.668156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.668156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.668156 (E_RNA) where: Base-Base interactions energy: -30.370 where: short stacking energy: -29.218 Base-Backbone interact. energy: 1.152 local terms energy: -44.449743 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -9.054 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -78.343518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.343518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.343518 (E_RNA) where: Base-Base interactions energy: -35.574 where: short stacking energy: -27.928 Base-Backbone interact. energy: -0.108 local terms energy: -42.661393 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -6.463 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -175.749704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.749704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.749704 (E_RNA) where: Base-Base interactions energy: -107.082 where: short stacking energy: -65.585 Base-Backbone interact. energy: -0.001 local terms energy: -68.666765 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -17.692 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -195.022852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.022852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.022852 (E_RNA) where: Base-Base interactions energy: -128.928 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.362 local terms energy: -65.732073 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -179.778413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.778413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.778413 (E_RNA) where: Base-Base interactions energy: -113.626 where: short stacking energy: -58.243 Base-Backbone interact. energy: -0.001 local terms energy: -66.151471 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -16.723 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: 335 Temperature: 1.050000 Total energy: -155.070636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.070636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.070636 (E_RNA) where: Base-Base interactions energy: -94.671 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.002 local terms energy: -60.397691 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -14.022 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: 335 Temperature: 1.100000 Total energy: -146.097696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.097696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.097696 (E_RNA) where: Base-Base interactions energy: -86.521 where: short stacking energy: -46.904 Base-Backbone interact. energy: -0.018 local terms energy: -59.558913 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -86.803864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.803864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.803864 (E_RNA) where: Base-Base interactions energy: -33.287 where: short stacking energy: -33.287 Base-Backbone interact. energy: -0.006 local terms energy: -53.510746 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -83.106736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.106736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.106736 (E_RNA) where: Base-Base interactions energy: -41.965 where: short stacking energy: -25.628 Base-Backbone interact. energy: 0.145 local terms energy: -41.286904 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -5.623 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -123.528349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.528349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.528349 (E_RNA) where: Base-Base interactions energy: -80.845 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.004 local terms energy: -42.679414 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -79.761364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.761364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.761364 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -34.630 Base-Backbone interact. energy: -0.143 local terms energy: -42.352335 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -67.285182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.285182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.285182 (E_RNA) where: Base-Base interactions energy: -27.560 where: short stacking energy: -22.686 Base-Backbone interact. energy: -1.024 local terms energy: -38.700569 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -5.120 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: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -170.555451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.555451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.555451 (E_RNA) where: Base-Base interactions energy: -103.412 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.071 local terms energy: -67.072204 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -19.321 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: 336 Temperature: 0.950000 Total energy: -159.816619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.816619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.816619 (E_RNA) where: Base-Base interactions energy: -99.168 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.051 local terms energy: -60.596802 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -171.583779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.583779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.583779 (E_RNA) where: Base-Base interactions energy: -113.481 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.580 local terms energy: -57.522790 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -152.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.952291 (E_RNA) where: Base-Base interactions energy: -96.702 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.311 local terms energy: -55.938691 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -150.282440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.282440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.282440 (E_RNA) where: Base-Base interactions energy: -95.950 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.015 local terms energy: -54.316882 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -90.167293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.167293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.167293 (E_RNA) where: Base-Base interactions energy: -36.499 where: short stacking energy: -26.161 Base-Backbone interact. energy: -0.276 local terms energy: -53.391431 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -128.675124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.675124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.675124 (E_RNA) where: Base-Base interactions energy: -76.838 where: short stacking energy: -39.527 Base-Backbone interact. energy: -0.106 local terms energy: -51.730829 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -9.839 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -76.412525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.412525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.412525 (E_RNA) where: Base-Base interactions energy: -34.791 where: short stacking energy: -24.296 Base-Backbone interact. energy: -0.213 local terms energy: -41.408689 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -8.202 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: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -68.599840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.599840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.599840 (E_RNA) where: Base-Base interactions energy: -24.543 where: short stacking energy: -23.734 Base-Backbone interact. energy: -0.206 local terms energy: -43.851708 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -7.964 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -63.295849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.295849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.295849 (E_RNA) where: Base-Base interactions energy: -23.764 where: short stacking energy: -23.764 Base-Backbone interact. energy: 0.028 local terms energy: -39.559604 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -167.155778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.155778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.155778 (E_RNA) where: Base-Base interactions energy: -99.409 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.163 local terms energy: -67.583857 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -175.724322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.724322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.724322 (E_RNA) where: Base-Base interactions energy: -109.273 where: short stacking energy: -51.886 Base-Backbone interact. energy: -0.036 local terms energy: -66.415150 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -14.891 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -167.697683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.697683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.697683 (E_RNA) where: Base-Base interactions energy: -107.897 where: short stacking energy: -55.887 Base-Backbone interact. energy: -0.574 local terms energy: -59.226595 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -159.845736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.845736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.845736 (E_RNA) where: Base-Base interactions energy: -97.520 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.498 local terms energy: -61.828017 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -153.005872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.005872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.005872 (E_RNA) where: Base-Base interactions energy: -91.863 where: short stacking energy: -42.618 Base-Backbone interact. energy: -0.171 local terms energy: -60.971875 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -147.387532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.387532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.387532 (E_RNA) where: Base-Base interactions energy: -97.256 where: short stacking energy: -44.040 Base-Backbone interact. energy: -0.106 local terms energy: -50.025385 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -10.067 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -6.759 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -82.940386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.940386 (E_RNA) where: Base-Base interactions energy: -39.867 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.333 local terms energy: -42.739902 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -8.643 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -77.933830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.933830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.933830 (E_RNA) where: Base-Base interactions energy: -31.435 where: short stacking energy: -31.435 Base-Backbone interact. energy: -0.032 local terms energy: -46.465845 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -4.243 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -71.747164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.747164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.747164 (E_RNA) where: Base-Base interactions energy: -25.422 where: short stacking energy: -25.422 Base-Backbone interact. energy: -0.420 local terms energy: -45.904812 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -75.060225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.060225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.060225 (E_RNA) where: Base-Base interactions energy: -25.370 where: short stacking energy: -23.577 Base-Backbone interact. energy: -0.019 local terms energy: -49.671655 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -168.313259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.313259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.313259 (E_RNA) where: Base-Base interactions energy: -102.732 where: short stacking energy: -53.850 Base-Backbone interact. energy: -2.104 local terms energy: -63.477013 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -10.076 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: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -169.461523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.461523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.461523 (E_RNA) where: Base-Base interactions energy: -100.418 where: short stacking energy: -59.151 Base-Backbone interact. energy: 0.153 local terms energy: -69.197112 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -164.695517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.695517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.695517 (E_RNA) where: Base-Base interactions energy: -99.497 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.024 local terms energy: -65.174490 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -15.527 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -163.600769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.600769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.600769 (E_RNA) where: Base-Base interactions energy: -106.373 where: short stacking energy: -48.181 Base-Backbone interact. energy: -0.024 local terms energy: -57.203815 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -163.294498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.294498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.294498 (E_RNA) where: Base-Base interactions energy: -108.045 where: short stacking energy: -42.183 Base-Backbone interact. energy: 1.242 local terms energy: -56.491594 where: bonds (distance) C4'-P energy: -8.282 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -130.898122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.898122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.898122 (E_RNA) where: Base-Base interactions energy: -81.028 where: short stacking energy: -37.107 Base-Backbone interact. energy: -0.687 local terms energy: -49.183048 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -78.682906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.682906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.682906 (E_RNA) where: Base-Base interactions energy: -30.835 where: short stacking energy: -18.421 Base-Backbone interact. energy: -0.224 local terms energy: -47.624018 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -78.712969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.712969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.712969 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -30.516 Base-Backbone interact. energy: -0.301 local terms energy: -41.965398 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -72.511013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.511013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.511013 (E_RNA) where: Base-Base interactions energy: -24.307 where: short stacking energy: -24.307 Base-Backbone interact. energy: 0.911 local terms energy: -49.115230 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -73.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.312301 (E_RNA) where: Base-Base interactions energy: -33.964 where: short stacking energy: -27.816 Base-Backbone interact. energy: -0.055 local terms energy: -39.293976 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -2.670 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -175.381042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.381042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.381042 (E_RNA) where: Base-Base interactions energy: -107.376 where: short stacking energy: -52.502 Base-Backbone interact. energy: -0.069 local terms energy: -67.935373 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -16.371 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: 339 Temperature: 0.950000 Total energy: -164.960260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.960260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.960260 (E_RNA) where: Base-Base interactions energy: -103.138 where: short stacking energy: -54.266 Base-Backbone interact. energy: -0.055 local terms energy: -61.767653 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -14.497 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -165.820529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.820529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.820529 (E_RNA) where: Base-Base interactions energy: -100.905 where: short stacking energy: -59.530 Base-Backbone interact. energy: -0.001 local terms energy: -64.915143 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -165.407564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.407564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.407564 (E_RNA) where: Base-Base interactions energy: -103.644 where: short stacking energy: -46.039 Base-Backbone interact. energy: -0.240 local terms energy: -61.523404 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -147.122244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.122244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.122244 (E_RNA) where: Base-Base interactions energy: -98.040 where: short stacking energy: -40.831 Base-Backbone interact. energy: -0.227 local terms energy: -48.855426 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -129.860445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.860445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.860445 (E_RNA) where: Base-Base interactions energy: -76.197 where: short stacking energy: -40.435 Base-Backbone interact. energy: -0.567 local terms energy: -53.096375 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -89.043999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.043999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.043999 (E_RNA) where: Base-Base interactions energy: -38.400 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.100 local terms energy: -50.543242 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -8.425 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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -72.656348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.656348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.656348 (E_RNA) where: Base-Base interactions energy: -22.423 where: short stacking energy: -22.423 Base-Backbone interact. energy: -0.174 local terms energy: -50.059625 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -72.215897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.215897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.215897 (E_RNA) where: Base-Base interactions energy: -30.365 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.116 local terms energy: -41.734833 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -68.461260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.461260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.461260 (E_RNA) where: Base-Base interactions energy: -23.172 where: short stacking energy: -22.761 Base-Backbone interact. energy: -0.975 local terms energy: -44.314853 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: 0.214 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: 340 Temperature: 0.900000 Total energy: -170.010599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.010599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.010599 (E_RNA) where: Base-Base interactions energy: -105.570 where: short stacking energy: -49.409 Base-Backbone interact. energy: -1.623 local terms energy: -62.817137 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -14.863 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -153.365730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.365730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.365730 (E_RNA) where: Base-Base interactions energy: -90.984 where: short stacking energy: -28.057 Base-Backbone interact. energy: 0.070 local terms energy: -62.451725 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -159.449793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.449793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.449793 (E_RNA) where: Base-Base interactions energy: -99.236 where: short stacking energy: -42.304 Base-Backbone interact. energy: -0.094 local terms energy: -60.119531 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -157.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.658101 (E_RNA) where: Base-Base interactions energy: -93.277 where: short stacking energy: -51.668 Base-Backbone interact. energy: -0.000 local terms energy: -64.380223 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -14.223 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -132.389092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.389092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.389092 (E_RNA) where: Base-Base interactions energy: -73.537 where: short stacking energy: -45.703 Base-Backbone interact. energy: -0.635 local terms energy: -58.217422 where: bonds (distance) C4'-P energy: -8.657 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -145.922578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.922578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.922578 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.023 local terms energy: -56.847373 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -10.083 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -86.304840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.304840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.304840 (E_RNA) where: Base-Base interactions energy: -35.827 where: short stacking energy: -34.586 Base-Backbone interact. energy: -0.135 local terms energy: -50.342066 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -5.681 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: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -77.496570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.496570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.496570 (E_RNA) where: Base-Base interactions energy: -28.252 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.073 local terms energy: -49.170778 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -71.071686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.071686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.071686 (E_RNA) where: Base-Base interactions energy: -42.733 where: short stacking energy: -17.085 Base-Backbone interact. energy: 0.886 local terms energy: -29.224817 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -1.353 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -70.280098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.280098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.280098 (E_RNA) where: Base-Base interactions energy: -26.811 where: short stacking energy: -26.486 Base-Backbone interact. energy: -0.385 local terms energy: -43.084466 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -180.274699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.274699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.274699 (E_RNA) where: Base-Base interactions energy: -109.579 where: short stacking energy: -63.037 Base-Backbone interact. energy: -1.187 local terms energy: -69.508973 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -167.569392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.569392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.569392 (E_RNA) where: Base-Base interactions energy: -105.340 where: short stacking energy: -46.433 Base-Backbone interact. energy: -0.361 local terms energy: -61.867832 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -11.227 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -158.568456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.568456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.568456 (E_RNA) where: Base-Base interactions energy: -97.436 where: short stacking energy: -36.538 Base-Backbone interact. energy: -1.168 local terms energy: -59.965105 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -10.099 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -152.601205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.601205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.601205 (E_RNA) where: Base-Base interactions energy: -103.115 where: short stacking energy: -46.410 Base-Backbone interact. energy: -0.180 local terms energy: -49.305359 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -8.705 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -8.740 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -136.309916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.309916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.309916 (E_RNA) where: Base-Base interactions energy: -82.179 where: short stacking energy: -33.995 Base-Backbone interact. energy: -1.598 local terms energy: -52.533715 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -140.782039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.782039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.782039 (E_RNA) where: Base-Base interactions energy: -86.021 where: short stacking energy: -37.899 Base-Backbone interact. energy: -0.776 local terms energy: -53.984695 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -74.537108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.537108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.537108 (E_RNA) where: Base-Base interactions energy: -34.067 where: short stacking energy: -32.318 Base-Backbone interact. energy: 0.326 local terms energy: -40.795725 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -5.598 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -88.020028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.020028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.020028 (E_RNA) where: Base-Base interactions energy: -38.051 where: short stacking energy: -38.051 Base-Backbone interact. energy: -0.009 local terms energy: -49.959969 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -75.777268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.777268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.777268 (E_RNA) where: Base-Base interactions energy: -35.429 where: short stacking energy: -20.747 Base-Backbone interact. energy: -0.233 local terms energy: -40.115488 where: bonds (distance) C4'-P energy: -9.098 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -9.599 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: 341 Temperature: 1.350000 Total energy: -74.574132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.574132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.574132 (E_RNA) where: Base-Base interactions energy: -36.379 where: short stacking energy: -26.267 Base-Backbone interact. energy: -0.007 local terms energy: -38.187947 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -6.558 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -170.144348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.144348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.144348 (E_RNA) where: Base-Base interactions energy: -102.736 where: short stacking energy: -47.155 Base-Backbone interact. energy: -0.001 local terms energy: -67.407510 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -175.599993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.599993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.599993 (E_RNA) where: Base-Base interactions energy: -112.280 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.644 local terms energy: -62.675863 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -10.422 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: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -169.789799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.789799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.789799 (E_RNA) where: Base-Base interactions energy: -107.647 where: short stacking energy: -53.691 Base-Backbone interact. energy: 0.033 local terms energy: -62.176382 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -8.844 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -151.052683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.052683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.052683 (E_RNA) where: Base-Base interactions energy: -89.133 where: short stacking energy: -39.879 Base-Backbone interact. energy: -0.284 local terms energy: -61.636232 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -11.339 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -137.109340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.109340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.109340 (E_RNA) where: Base-Base interactions energy: -74.177 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.106 local terms energy: -62.826836 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -9.983 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -124.655687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.655687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.655687 (E_RNA) where: Base-Base interactions energy: -74.871 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.408 local terms energy: -49.376223 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -7.895 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -87.061192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.061192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.061192 (E_RNA) where: Base-Base interactions energy: -46.046 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.059 local terms energy: -40.955780 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -79.788644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.788644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.788644 (E_RNA) where: Base-Base interactions energy: -34.849 where: short stacking energy: -20.582 Base-Backbone interact. energy: -0.398 local terms energy: -44.541792 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -65.510744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.510744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.510744 (E_RNA) where: Base-Base interactions energy: -21.460 where: short stacking energy: -21.460 Base-Backbone interact. energy: -0.144 local terms energy: -43.906629 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -9.250 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -75.061030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.061030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.061030 (E_RNA) where: Base-Base interactions energy: -28.988 where: short stacking energy: -26.054 Base-Backbone interact. energy: -0.408 local terms energy: -45.665796 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -172.876319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.876319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.876319 (E_RNA) where: Base-Base interactions energy: -110.096 where: short stacking energy: -61.555 Base-Backbone interact. energy: -0.002 local terms energy: -62.779100 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -182.420902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.420902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.420902 (E_RNA) where: Base-Base interactions energy: -114.498 where: short stacking energy: -48.541 Base-Backbone interact. energy: -0.139 local terms energy: -67.783684 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -159.590914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.590914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.590914 (E_RNA) where: Base-Base interactions energy: -101.056 where: short stacking energy: -45.009 Base-Backbone interact. energy: -0.293 local terms energy: -58.242478 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -129.093027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.093027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.093027 (E_RNA) where: Base-Base interactions energy: -77.739 where: short stacking energy: -35.214 Base-Backbone interact. energy: -0.280 local terms energy: -51.074350 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -150.689702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.689702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.689702 (E_RNA) where: Base-Base interactions energy: -94.898 where: short stacking energy: -50.452 Base-Backbone interact. energy: -0.003 local terms energy: -55.788480 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -7.485 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -7.011 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -156.201651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.201651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.201651 (E_RNA) where: Base-Base interactions energy: -101.131 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.037 local terms energy: -55.034146 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -82.211702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.211702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.211702 (E_RNA) where: Base-Base interactions energy: -36.858 where: short stacking energy: -36.858 Base-Backbone interact. energy: -0.001 local terms energy: -45.353061 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -69.211443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.211443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.211443 (E_RNA) where: Base-Base interactions energy: -18.649 where: short stacking energy: -16.802 Base-Backbone interact. energy: -0.135 local terms energy: -50.427115 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -69.868557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.868557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.868557 (E_RNA) where: Base-Base interactions energy: -28.721 where: short stacking energy: -20.734 Base-Backbone interact. energy: -0.123 local terms energy: -41.024600 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -60.450884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.450884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.450884 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -22.370 Base-Backbone interact. energy: -0.147 local terms energy: -32.730239 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -7.945 flat angles C4'-P-C4' energy: -9.281 flat angles P-C4'-P energy: -1.353 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -185.026902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.026902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.026902 (E_RNA) where: Base-Base interactions energy: -116.266 where: short stacking energy: -49.838 Base-Backbone interact. energy: 0.623 local terms energy: -69.383239 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -183.485632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.485632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.485632 (E_RNA) where: Base-Base interactions energy: -123.077 where: short stacking energy: -55.021 Base-Backbone interact. energy: -0.102 local terms energy: -60.306571 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -10.370 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -162.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.743581 (E_RNA) where: Base-Base interactions energy: -94.981 where: short stacking energy: -53.969 Base-Backbone interact. energy: 0.029 local terms energy: -67.791712 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -100.682407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.682407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.682407 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.178 local terms energy: -56.564403 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -157.824547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.824547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.824547 (E_RNA) where: Base-Base interactions energy: -95.563 where: short stacking energy: -57.412 Base-Backbone interact. energy: -0.608 local terms energy: -61.653326 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -136.954843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.954843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.954843 (E_RNA) where: Base-Base interactions energy: -79.824 where: short stacking energy: -33.864 Base-Backbone interact. energy: -0.078 local terms energy: -57.052097 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -3.579 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -89.698344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.698344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.698344 (E_RNA) where: Base-Base interactions energy: -49.219 where: short stacking energy: -20.474 Base-Backbone interact. energy: -0.256 local terms energy: -40.222901 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -70.865274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.865274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.865274 (E_RNA) where: Base-Base interactions energy: -28.587 where: short stacking energy: -23.102 Base-Backbone interact. energy: -0.175 local terms energy: -42.104118 where: bonds (distance) C4'-P energy: -8.166 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -7.224 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -73.033635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.033635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.033635 (E_RNA) where: Base-Base interactions energy: -31.321 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.167 local terms energy: -41.545939 where: bonds (distance) C4'-P energy: -7.479 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -66.643323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.643323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.643323 (E_RNA) where: Base-Base interactions energy: -21.884 where: short stacking energy: -21.884 Base-Backbone interact. energy: 1.337 local terms energy: -46.096608 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -178.472713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.472713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.472713 (E_RNA) where: Base-Base interactions energy: -115.537 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.187 local terms energy: -62.748729 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -6.907 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -187.957124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.957124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.957124 (E_RNA) where: Base-Base interactions energy: -121.905 where: short stacking energy: -51.475 Base-Backbone interact. energy: -0.065 local terms energy: -65.986626 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -13.175 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -167.403133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.403133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.403133 (E_RNA) where: Base-Base interactions energy: -97.228 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.046 local terms energy: -70.129140 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -163.889153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.889153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.889153 (E_RNA) where: Base-Base interactions energy: -102.211 where: short stacking energy: -46.344 Base-Backbone interact. energy: -0.052 local terms energy: -61.626407 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -81.675336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.675336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.675336 (E_RNA) where: Base-Base interactions energy: -35.743 where: short stacking energy: -35.238 Base-Backbone interact. energy: -0.030 local terms energy: -45.902783 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -8.332 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -136.807088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.807088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.807088 (E_RNA) where: Base-Base interactions energy: -89.066 where: short stacking energy: -36.368 Base-Backbone interact. energy: 0.703 local terms energy: -48.444548 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -96.827242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.827242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.827242 (E_RNA) where: Base-Base interactions energy: -58.134 where: short stacking energy: -30.572 Base-Backbone interact. energy: -0.153 local terms energy: -38.539786 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -90.293466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.293466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.293466 (E_RNA) where: Base-Base interactions energy: -52.713 where: short stacking energy: -32.712 Base-Backbone interact. energy: -0.180 local terms energy: -37.400571 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -0.275 tors. eta vs tors. theta energy: -6.440 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: 345 Temperature: 1.300000 Total energy: -68.622351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.622351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.622351 (E_RNA) where: Base-Base interactions energy: -22.994 where: short stacking energy: -22.368 Base-Backbone interact. energy: -0.015 local terms energy: -45.613616 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -4.421 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: 345 Temperature: 1.350000 Total energy: -70.787014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.787014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.787014 (E_RNA) where: Base-Base interactions energy: -24.419 where: short stacking energy: -19.715 Base-Backbone interact. energy: -0.040 local terms energy: -46.327860 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -174.791885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.791885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.791885 (E_RNA) where: Base-Base interactions energy: -115.307 where: short stacking energy: -47.824 Base-Backbone interact. energy: -0.544 local terms energy: -58.940453 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -11.673 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: 346 Temperature: 0.950000 Total energy: -168.893947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.893947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.893947 (E_RNA) where: Base-Base interactions energy: -114.840 where: short stacking energy: -37.806 Base-Backbone interact. energy: -0.575 local terms energy: -53.478019 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -168.762765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.762765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.762765 (E_RNA) where: Base-Base interactions energy: -102.256 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.021 local terms energy: -66.485806 where: bonds (distance) C4'-P energy: -6.948 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -153.327986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.327986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.327986 (E_RNA) where: Base-Base interactions energy: -90.807 where: short stacking energy: -45.981 Base-Backbone interact. energy: -0.001 local terms energy: -62.520384 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -8.560 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -140.899071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.899071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.899071 (E_RNA) where: Base-Base interactions energy: -81.558 where: short stacking energy: -42.764 Base-Backbone interact. energy: -0.182 local terms energy: -59.159787 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -100.655532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.655532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.655532 (E_RNA) where: Base-Base interactions energy: -56.288 where: short stacking energy: -41.050 Base-Backbone interact. energy: 0.233 local terms energy: -44.600303 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -81.395816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.395816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.395816 (E_RNA) where: Base-Base interactions energy: -44.998 where: short stacking energy: -25.755 Base-Backbone interact. energy: -0.079 local terms energy: -36.319059 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: 2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -77.030572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.030572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.030572 (E_RNA) where: Base-Base interactions energy: -32.899 where: short stacking energy: -25.888 Base-Backbone interact. energy: 0.146 local terms energy: -44.277853 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -78.011318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.011318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.011318 (E_RNA) where: Base-Base interactions energy: -26.480 where: short stacking energy: -23.701 Base-Backbone interact. energy: -0.020 local terms energy: -51.511056 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -9.943 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -65.652740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.652740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.652740 (E_RNA) where: Base-Base interactions energy: -17.933 where: short stacking energy: -17.933 Base-Backbone interact. energy: -0.117 local terms energy: -47.603525 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -165.081600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.081600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.081600 (E_RNA) where: Base-Base interactions energy: -103.800 where: short stacking energy: -54.120 Base-Backbone interact. energy: 2.232 local terms energy: -63.513534 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -178.835172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.835172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.835172 (E_RNA) where: Base-Base interactions energy: -109.207 where: short stacking energy: -54.688 Base-Backbone interact. energy: -0.987 local terms energy: -68.642032 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -17.662 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: 347 Temperature: 1.000000 Total energy: -162.750696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.750696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.750696 (E_RNA) where: Base-Base interactions energy: -102.263 where: short stacking energy: -52.116 Base-Backbone interact. energy: -0.107 local terms energy: -60.380625 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -9.853 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -161.934020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.934020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.934020 (E_RNA) where: Base-Base interactions energy: -104.815 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.017 local terms energy: -57.102373 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -9.409 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -138.380071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.380071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.380071 (E_RNA) where: Base-Base interactions energy: -84.777 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.030 local terms energy: -53.572732 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -79.874143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.874143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.874143 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.084 local terms energy: -49.056344 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -7.542 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -81.273882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.273882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.273882 (E_RNA) where: Base-Base interactions energy: -33.445 where: short stacking energy: -21.302 Base-Backbone interact. energy: -0.078 local terms energy: -47.750590 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -10.689 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -5.276 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -78.120298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.120298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.120298 (E_RNA) where: Base-Base interactions energy: -33.060 where: short stacking energy: -24.683 Base-Backbone interact. energy: -0.155 local terms energy: -44.905821 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -78.691831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.691831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.691831 (E_RNA) where: Base-Base interactions energy: -36.874 where: short stacking energy: -23.648 Base-Backbone interact. energy: -0.265 local terms energy: -41.552463 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -3.162 tors. eta vs tors. theta energy: -3.396 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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -65.709413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.709413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.709413 (E_RNA) where: Base-Base interactions energy: -22.777 where: short stacking energy: -21.488 Base-Backbone interact. energy: -0.006 local terms energy: -42.926671 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -176.952232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.952232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.952232 (E_RNA) where: Base-Base interactions energy: -113.146 where: short stacking energy: -53.180 Base-Backbone interact. energy: 0.231 local terms energy: -64.037931 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -169.339781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.339781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.339781 (E_RNA) where: Base-Base interactions energy: -105.552 where: short stacking energy: -53.407 Base-Backbone interact. energy: -0.001 local terms energy: -63.786568 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -155.872637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.872637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.872637 (E_RNA) where: Base-Base interactions energy: -100.955 where: short stacking energy: -45.506 Base-Backbone interact. energy: -0.132 local terms energy: -54.785172 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -161.288490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.288490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.288490 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -41.169 Base-Backbone interact. energy: -0.096 local terms energy: -62.278798 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -97.843392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.843392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.843392 (E_RNA) where: Base-Base interactions energy: -44.444 where: short stacking energy: -39.972 Base-Backbone interact. energy: -0.036 local terms energy: -53.364116 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -145.946344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.946344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.946344 (E_RNA) where: Base-Base interactions energy: -92.593 where: short stacking energy: -46.835 Base-Backbone interact. energy: -0.162 local terms energy: -53.191343 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -81.072024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.072024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.072024 (E_RNA) where: Base-Base interactions energy: -32.554 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.160 local terms energy: -48.357514 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -6.661 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -86.749154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.749154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.749154 (E_RNA) where: Base-Base interactions energy: -37.854 where: short stacking energy: -37.854 Base-Backbone interact. energy: -0.097 local terms energy: -48.798195 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -66.262779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.262779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.262779 (E_RNA) where: Base-Base interactions energy: -28.776 where: short stacking energy: -26.826 Base-Backbone interact. energy: -0.023 local terms energy: -37.464233 where: bonds (distance) C4'-P energy: -7.574 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -6.167 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -66.682574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.682574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.682574 (E_RNA) where: Base-Base interactions energy: -20.724 where: short stacking energy: -20.724 Base-Backbone interact. energy: -0.042 local terms energy: -45.916963 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -179.534160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.534160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.534160 (E_RNA) where: Base-Base interactions energy: -111.131 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.404 local terms energy: -67.999099 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -173.969811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.969811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.969811 (E_RNA) where: Base-Base interactions energy: -114.176 where: short stacking energy: -50.563 Base-Backbone interact. energy: -0.041 local terms energy: -59.751886 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -11.413 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -167.360507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.360507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.360507 (E_RNA) where: Base-Base interactions energy: -100.962 where: short stacking energy: -55.133 Base-Backbone interact. energy: -0.038 local terms energy: -66.360783 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -168.943097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.943097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.943097 (E_RNA) where: Base-Base interactions energy: -108.619 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.149 local terms energy: -60.174526 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -9.397 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -87.057695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.057695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.057695 (E_RNA) where: Base-Base interactions energy: -33.432 where: short stacking energy: -33.432 Base-Backbone interact. energy: -0.023 local terms energy: -53.602493 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -132.064626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.064626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.064626 (E_RNA) where: Base-Base interactions energy: -83.423 where: short stacking energy: -33.906 Base-Backbone interact. energy: -0.705 local terms energy: -47.936219 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -5.897 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -101.817537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.817537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.817537 (E_RNA) where: Base-Base interactions energy: -55.190 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.140 local terms energy: -46.487538 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -0.029 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -81.757734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.757734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.757734 (E_RNA) where: Base-Base interactions energy: -29.711 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.339 local terms energy: -51.708107 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -7.388 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -75.227917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.227917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.227917 (E_RNA) where: Base-Base interactions energy: -29.370 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.016 local terms energy: -45.842547 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -7.633 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -8.647 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -76.634210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.634210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.634210 (E_RNA) where: Base-Base interactions energy: -27.576 where: short stacking energy: -27.021 Base-Backbone interact. energy: -0.039 local terms energy: -49.019063 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -5.470 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: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -173.748322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.748322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.748322 (E_RNA) where: Base-Base interactions energy: -102.671 where: short stacking energy: -52.042 Base-Backbone interact. energy: -1.370 local terms energy: -69.707068 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -17.601 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -173.152383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.152383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.152383 (E_RNA) where: Base-Base interactions energy: -124.496 where: short stacking energy: -45.227 Base-Backbone interact. energy: 0.900 local terms energy: -49.556673 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -163.960111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.960111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.960111 (E_RNA) where: Base-Base interactions energy: -100.636 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.110 local terms energy: -63.214356 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -6.320 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: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -159.216392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.216392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.216392 (E_RNA) where: Base-Base interactions energy: -95.802 where: short stacking energy: -44.154 Base-Backbone interact. energy: -0.003 local terms energy: -63.412026 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -137.663489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.663489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.663489 (E_RNA) where: Base-Base interactions energy: -86.284 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.201 local terms energy: -51.177918 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -88.409064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.409064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.409064 (E_RNA) where: Base-Base interactions energy: -37.938 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.015 local terms energy: -50.455873 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -6.770 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -94.432523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.432523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.432523 (E_RNA) where: Base-Base interactions energy: -53.318 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.281 local terms energy: -40.833184 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -1.933 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -82.055252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.055252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.055252 (E_RNA) where: Base-Base interactions energy: -31.713 where: short stacking energy: -31.708 Base-Backbone interact. energy: -0.136 local terms energy: -50.206844 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -5.796 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -79.332902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.332902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.332902 (E_RNA) where: Base-Base interactions energy: -38.169 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.151 local terms energy: -41.012276 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -70.816895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.816895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.816895 (E_RNA) where: Base-Base interactions energy: -27.669 where: short stacking energy: -27.669 Base-Backbone interact. energy: -0.167 local terms energy: -42.981255 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -2.535 tors. eta vs tors. theta energy: -6.653 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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -177.692618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.692618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.692618 (E_RNA) where: Base-Base interactions energy: -108.184 where: short stacking energy: -65.260 Base-Backbone interact. energy: -0.000 local terms energy: -69.508110 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -10.773 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -163.918546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.918546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.918546 (E_RNA) where: Base-Base interactions energy: -109.550 where: short stacking energy: -46.257 Base-Backbone interact. energy: -0.081 local terms energy: -54.287128 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -178.453243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.453243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.453243 (E_RNA) where: Base-Base interactions energy: -112.332 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.744 local terms energy: -65.377448 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -8.340 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -159.518757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.518757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.518757 (E_RNA) where: Base-Base interactions energy: -101.478 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.132 local terms energy: -57.908806 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -13.210 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: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -155.875043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.875043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.875043 (E_RNA) where: Base-Base interactions energy: -94.002 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.103 local terms energy: -61.769315 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -132.085757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.085757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.085757 (E_RNA) where: Base-Base interactions energy: -74.973 where: short stacking energy: -37.240 Base-Backbone interact. energy: -0.029 local terms energy: -57.084084 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -82.694304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.694304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.694304 (E_RNA) where: Base-Base interactions energy: -37.424 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.006 local terms energy: -45.264379 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -79.031829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.031829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.031829 (E_RNA) where: Base-Base interactions energy: -38.722 where: short stacking energy: -29.951 Base-Backbone interact. energy: 0.033 local terms energy: -40.342738 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -10.158 flat angles P-C4'-P energy: -5.378 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -72.462424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.462424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.462424 (E_RNA) where: Base-Base interactions energy: -26.980 where: short stacking energy: -24.698 Base-Backbone interact. energy: 0.133 local terms energy: -45.614536 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -7.522 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -67.797415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.797415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.797415 (E_RNA) where: Base-Base interactions energy: -30.432 where: short stacking energy: -23.830 Base-Backbone interact. energy: -0.018 local terms energy: -37.347598 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -10.604 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -2.246 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -172.569370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.569370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.569370 (E_RNA) where: Base-Base interactions energy: -108.031 where: short stacking energy: -54.133 Base-Backbone interact. energy: -0.001 local terms energy: -64.537612 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -14.729 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: 352 Temperature: 0.950000 Total energy: -170.661520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.661520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.661520 (E_RNA) where: Base-Base interactions energy: -111.333 where: short stacking energy: -60.947 Base-Backbone interact. energy: 1.010 local terms energy: -60.338891 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -7.042 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -147.876566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.876566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.876566 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -40.936 Base-Backbone interact. energy: -0.106 local terms energy: -57.100164 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -11.008 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -160.234600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.234600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.234600 (E_RNA) where: Base-Base interactions energy: -103.633 where: short stacking energy: -47.425 Base-Backbone interact. energy: -0.633 local terms energy: -55.967840 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -9.661 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -11.215 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -142.356933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.356933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.356933 (E_RNA) where: Base-Base interactions energy: -90.024 where: short stacking energy: -41.722 Base-Backbone interact. energy: -0.042 local terms energy: -52.290942 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -130.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.196303 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -40.315 Base-Backbone interact. energy: -0.033 local terms energy: -53.772108 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -81.293643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.293643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.293643 (E_RNA) where: Base-Base interactions energy: -26.072 where: short stacking energy: -21.730 Base-Backbone interact. energy: -0.155 local terms energy: -55.066134 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -11.173 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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -73.361442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.361442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.361442 (E_RNA) where: Base-Base interactions energy: -24.815 where: short stacking energy: -24.815 Base-Backbone interact. energy: -0.112 local terms energy: -48.434734 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -87.129669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.129669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.129669 (E_RNA) where: Base-Base interactions energy: -30.416 where: short stacking energy: -30.416 Base-Backbone interact. energy: 0.833 local terms energy: -57.547636 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -10.093 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -59.177126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.177126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.177126 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -15.584 Base-Backbone interact. energy: -0.313 local terms energy: -42.426404 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -9.540 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -177.505345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.505345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.505345 (E_RNA) where: Base-Base interactions energy: -118.601 where: short stacking energy: -61.929 Base-Backbone interact. energy: -0.001 local terms energy: -58.904195 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -169.022426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.022426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.022426 (E_RNA) where: Base-Base interactions energy: -110.293 where: short stacking energy: -44.218 Base-Backbone interact. energy: -0.982 local terms energy: -57.747237 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.637 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: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -147.100475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.100475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.100475 (E_RNA) where: Base-Base interactions energy: -90.746 where: short stacking energy: -46.860 Base-Backbone interact. energy: -0.075 local terms energy: -56.278646 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -166.064539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.064539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.064539 (E_RNA) where: Base-Base interactions energy: -104.032 where: short stacking energy: -42.956 Base-Backbone interact. energy: -0.503 local terms energy: -61.529097 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -134.829725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.829725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.829725 (E_RNA) where: Base-Base interactions energy: -88.215 where: short stacking energy: -45.308 Base-Backbone interact. energy: -0.010 local terms energy: -46.604055 where: bonds (distance) C4'-P energy: -7.122 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -4.999 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: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -137.262007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.262007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.262007 (E_RNA) where: Base-Base interactions energy: -86.151 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.101 local terms energy: -51.010285 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -83.010016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.010016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.010016 (E_RNA) where: Base-Base interactions energy: -49.361 where: short stacking energy: -27.992 Base-Backbone interact. energy: -0.109 local terms energy: -33.539405 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -2.369 tors. eta vs tors. theta energy: 1.191 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: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -76.718771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.718771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.718771 (E_RNA) where: Base-Base interactions energy: -31.326 where: short stacking energy: -31.326 Base-Backbone interact. energy: -0.010 local terms energy: -45.381905 where: bonds (distance) C4'-P energy: -8.274 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -68.334232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.334232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.334232 (E_RNA) where: Base-Base interactions energy: -23.548 where: short stacking energy: -23.548 Base-Backbone interact. energy: -0.040 local terms energy: -44.746188 where: bonds (distance) C4'-P energy: -5.396 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -8.541 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -84.238347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.238347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.238347 (E_RNA) where: Base-Base interactions energy: -31.944 where: short stacking energy: -27.242 Base-Backbone interact. energy: -0.065 local terms energy: -52.229569 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -192.241584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.241584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.241584 (E_RNA) where: Base-Base interactions energy: -122.964 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.032 local terms energy: -69.246177 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -168.488577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.488577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.488577 (E_RNA) where: Base-Base interactions energy: -112.175 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.218 local terms energy: -56.095678 where: bonds (distance) C4'-P energy: -7.205 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -158.032206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.032206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.032206 (E_RNA) where: Base-Base interactions energy: -97.798 where: short stacking energy: -53.025 Base-Backbone interact. energy: -0.142 local terms energy: -60.091590 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -161.827245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.827245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.827245 (E_RNA) where: Base-Base interactions energy: -98.970 where: short stacking energy: -44.952 Base-Backbone interact. energy: -0.093 local terms energy: -62.764276 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -142.858919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.858919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.858919 (E_RNA) where: Base-Base interactions energy: -91.774 where: short stacking energy: -29.199 Base-Backbone interact. energy: 0.977 local terms energy: -52.061994 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -87.053327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.053327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.053327 (E_RNA) where: Base-Base interactions energy: -32.396 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.114 local terms energy: -54.543284 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -72.296316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.296316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.296316 (E_RNA) where: Base-Base interactions energy: -22.782 where: short stacking energy: -22.782 Base-Backbone interact. energy: -0.066 local terms energy: -49.448264 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -8.744 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -79.919526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.919526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.919526 (E_RNA) where: Base-Base interactions energy: -36.502 where: short stacking energy: -22.125 Base-Backbone interact. energy: -0.150 local terms energy: -43.267111 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: 2.053 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -74.418072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.418072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.418072 (E_RNA) where: Base-Base interactions energy: -31.889 where: short stacking energy: -30.788 Base-Backbone interact. energy: -0.113 local terms energy: -42.415673 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -1.763 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -80.701407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.701407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.701407 (E_RNA) where: Base-Base interactions energy: -37.139 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.000 local terms energy: -43.562035 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -187.753647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.753647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.753647 (E_RNA) where: Base-Base interactions energy: -123.410 where: short stacking energy: -63.966 Base-Backbone interact. energy: -0.001 local terms energy: -64.342615 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -165.338683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.338683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.338683 (E_RNA) where: Base-Base interactions energy: -101.817 where: short stacking energy: -52.909 Base-Backbone interact. energy: -0.071 local terms energy: -63.450230 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -157.554184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.554184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.554184 (E_RNA) where: Base-Base interactions energy: -108.028 where: short stacking energy: -37.438 Base-Backbone interact. energy: -0.337 local terms energy: -49.188374 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -9.100 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -9.900 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -151.412381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.412381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.412381 (E_RNA) where: Base-Base interactions energy: -96.556 where: short stacking energy: -46.294 Base-Backbone interact. energy: -0.091 local terms energy: -54.766021 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -141.298520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.298520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.298520 (E_RNA) where: Base-Base interactions energy: -87.238 where: short stacking energy: -41.956 Base-Backbone interact. energy: -0.039 local terms energy: -54.021428 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -11.600 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -79.262982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.262982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.262982 (E_RNA) where: Base-Base interactions energy: -25.455 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.103 local terms energy: -53.704406 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -82.774815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.774815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.774815 (E_RNA) where: Base-Base interactions energy: -30.559 where: short stacking energy: -30.559 Base-Backbone interact. energy: -0.004 local terms energy: -52.211188 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -83.016195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.016195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.016195 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -38.433 Base-Backbone interact. energy: -0.006 local terms energy: -44.577253 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -3.518 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -68.396936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.396936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.396936 (E_RNA) where: Base-Base interactions energy: -31.257 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.267 local terms energy: -36.872680 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -5.103 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -73.419116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.419116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.419116 (E_RNA) where: Base-Base interactions energy: -28.063 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.060 local terms energy: -45.296658 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -175.630512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.630512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.630512 (E_RNA) where: Base-Base interactions energy: -114.229 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.190 local terms energy: -61.212283 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -4.690 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -186.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.491528 (E_RNA) where: Base-Base interactions energy: -121.266 where: short stacking energy: -58.630 Base-Backbone interact. energy: -0.001 local terms energy: -65.225078 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -164.797203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.797203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.797203 (E_RNA) where: Base-Base interactions energy: -99.840 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.002 local terms energy: -64.955158 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -147.748789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.748789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.748789 (E_RNA) where: Base-Base interactions energy: -90.864 where: short stacking energy: -49.389 Base-Backbone interact. energy: -0.052 local terms energy: -56.832921 where: bonds (distance) C4'-P energy: -8.471 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -97.148850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.148850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.148850 (E_RNA) where: Base-Base interactions energy: -43.771 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.016 local terms energy: -53.361780 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -131.916109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.916109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.916109 (E_RNA) where: Base-Base interactions energy: -80.502 where: short stacking energy: -38.989 Base-Backbone interact. energy: -1.249 local terms energy: -50.165072 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -9.689 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -10.175 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -70.656693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.656693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.656693 (E_RNA) where: Base-Base interactions energy: -27.493 where: short stacking energy: -27.493 Base-Backbone interact. energy: -0.131 local terms energy: -43.033436 where: bonds (distance) C4'-P energy: -5.872 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -3.515 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -73.672572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.672572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.672572 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.202 local terms energy: -42.367085 where: bonds (distance) C4'-P energy: -8.194 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -4.330 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -66.051355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.051355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.051355 (E_RNA) where: Base-Base interactions energy: -26.735 where: short stacking energy: -15.559 Base-Backbone interact. energy: -0.239 local terms energy: -39.077784 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -2.397 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -65.787647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.787647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.787647 (E_RNA) where: Base-Base interactions energy: -21.506 where: short stacking energy: -13.324 Base-Backbone interact. energy: -0.418 local terms energy: -43.863378 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -184.471761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.471761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.471761 (E_RNA) where: Base-Base interactions energy: -113.698 where: short stacking energy: -63.423 Base-Backbone interact. energy: -0.434 local terms energy: -70.339145 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -9.838 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -20.209 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -180.860578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.860578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.860578 (E_RNA) where: Base-Base interactions energy: -115.726 where: short stacking energy: -65.466 Base-Backbone interact. energy: 0.144 local terms energy: -65.278771 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -155.719244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.719244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.719244 (E_RNA) where: Base-Base interactions energy: -98.214 where: short stacking energy: -45.117 Base-Backbone interact. energy: 0.156 local terms energy: -57.660891 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -7.536 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -150.251762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.251762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.251762 (E_RNA) where: Base-Base interactions energy: -96.969 where: short stacking energy: -50.811 Base-Backbone interact. energy: -0.039 local terms energy: -53.244187 where: bonds (distance) C4'-P energy: -6.580 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -94.092439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.092439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.092439 (E_RNA) where: Base-Base interactions energy: -41.748 where: short stacking energy: -29.413 Base-Backbone interact. energy: 0.048 local terms energy: -52.392380 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -6.411 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -150.420619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.420619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.420619 (E_RNA) where: Base-Base interactions energy: -91.441 where: short stacking energy: -51.561 Base-Backbone interact. energy: 0.296 local terms energy: -59.276480 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.309 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -80.941245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.941245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.941245 (E_RNA) where: Base-Base interactions energy: -29.533 where: short stacking energy: -26.615 Base-Backbone interact. energy: -0.050 local terms energy: -51.358529 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -4.602 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -76.632591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.632591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.632591 (E_RNA) where: Base-Base interactions energy: -33.272 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.077 local terms energy: -43.283848 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -4.555 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -72.466878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.466878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.466878 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -26.768 Base-Backbone interact. energy: 0.142 local terms energy: -34.567708 where: bonds (distance) C4'-P energy: -8.179 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -72.307856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.307856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.307856 (E_RNA) where: Base-Base interactions energy: -30.964 where: short stacking energy: -26.164 Base-Backbone interact. energy: -0.192 local terms energy: -41.151792 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -1.786 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -176.169644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.169644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.169644 (E_RNA) where: Base-Base interactions energy: -111.664 where: short stacking energy: -55.215 Base-Backbone interact. energy: -0.000 local terms energy: -64.505351 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -7.209 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -168.046990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.046990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.046990 (E_RNA) where: Base-Base interactions energy: -101.899 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.012 local terms energy: -66.135769 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -150.524881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.524881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.524881 (E_RNA) where: Base-Base interactions energy: -92.526 where: short stacking energy: -50.196 Base-Backbone interact. energy: -0.030 local terms energy: -57.968052 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -150.430035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.430035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.430035 (E_RNA) where: Base-Base interactions energy: -95.413 where: short stacking energy: -51.083 Base-Backbone interact. energy: -0.099 local terms energy: -54.917754 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -142.434219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.434219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.434219 (E_RNA) where: Base-Base interactions energy: -92.871 where: short stacking energy: -38.335 Base-Backbone interact. energy: -0.731 local terms energy: -48.832273 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -8.815 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -94.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.283223 (E_RNA) where: Base-Base interactions energy: -41.684 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.110 local terms energy: -52.489017 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -84.749621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.749621 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -20.953 Base-Backbone interact. energy: -0.249 local terms energy: -37.169141 where: bonds (distance) C4'-P energy: -1.953 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -10.637 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -72.774485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.774485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.774485 (E_RNA) where: Base-Base interactions energy: -25.094 where: short stacking energy: -23.940 Base-Backbone interact. energy: -0.138 local terms energy: -47.542568 where: bonds (distance) C4'-P energy: -7.570 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -76.079659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.079659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.079659 (E_RNA) where: Base-Base interactions energy: -27.704 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.044 local terms energy: -48.331549 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -68.803464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.803464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.803464 (E_RNA) where: Base-Base interactions energy: -22.531 where: short stacking energy: -17.505 Base-Backbone interact. energy: -0.390 local terms energy: -45.882245 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -175.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.481561 (E_RNA) where: Base-Base interactions energy: -107.040 where: short stacking energy: -51.011 Base-Backbone interact. energy: -0.057 local terms energy: -68.385085 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -15.420 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: 359 Temperature: 0.950000 Total energy: -172.404581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.404581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.404581 (E_RNA) where: Base-Base interactions energy: -109.333 where: short stacking energy: -58.776 Base-Backbone interact. energy: 0.901 local terms energy: -63.973161 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -9.043 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: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -163.469711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.469711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.469711 (E_RNA) where: Base-Base interactions energy: -104.385 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.262 local terms energy: -58.822359 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -9.588 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: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -155.635342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.635342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.635342 (E_RNA) where: Base-Base interactions energy: -99.330 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.338 local terms energy: -55.967069 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -147.083490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.083490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.083490 (E_RNA) where: Base-Base interactions energy: -95.239 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.078 local terms energy: -51.766124 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -8.043 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -114.733243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.733243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.733243 (E_RNA) where: Base-Base interactions energy: -78.922 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.798 local terms energy: -35.013066 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -6.003 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -92.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.436286 (E_RNA) where: Base-Base interactions energy: -43.486 where: short stacking energy: -25.916 Base-Backbone interact. energy: -0.013 local terms energy: -48.938135 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -7.682 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -75.941157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.941157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.941157 (E_RNA) where: Base-Base interactions energy: -32.087 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.006 local terms energy: -43.847301 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -64.951603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.951603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.951603 (E_RNA) where: Base-Base interactions energy: -23.662 where: short stacking energy: -23.662 Base-Backbone interact. energy: -0.030 local terms energy: -41.259760 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -6.467 flat angles P-C4'-P energy: -9.686 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: 359 Temperature: 1.350000 Total energy: -71.414506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.414506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.414506 (E_RNA) where: Base-Base interactions energy: -26.220 where: short stacking energy: -26.220 Base-Backbone interact. energy: -0.003 local terms energy: -45.191429 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -178.587619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.587619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.587619 (E_RNA) where: Base-Base interactions energy: -114.068 where: short stacking energy: -63.926 Base-Backbone interact. energy: -0.047 local terms energy: -64.473355 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -15.642 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: 360 Temperature: 0.950000 Total energy: -165.073471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.073471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.073471 (E_RNA) where: Base-Base interactions energy: -102.262 where: short stacking energy: -43.415 Base-Backbone interact. energy: -0.142 local terms energy: -62.669749 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -169.738376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.738376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.738376 (E_RNA) where: Base-Base interactions energy: -116.379 where: short stacking energy: -46.632 Base-Backbone interact. energy: 0.307 local terms energy: -53.667195 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -15.396 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -161.571861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.571861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.571861 (E_RNA) where: Base-Base interactions energy: -108.406 where: short stacking energy: -52.539 Base-Backbone interact. energy: 0.053 local terms energy: -53.219012 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -146.525709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.525709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.525709 (E_RNA) where: Base-Base interactions energy: -92.937 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.011 local terms energy: -53.577364 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -128.098851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.098851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.098851 (E_RNA) where: Base-Base interactions energy: -72.598 where: short stacking energy: -37.710 Base-Backbone interact. energy: -0.258 local terms energy: -55.242489 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -93.793905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.793905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.793905 (E_RNA) where: Base-Base interactions energy: -54.786 where: short stacking energy: -20.896 Base-Backbone interact. energy: -0.292 local terms energy: -38.715730 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -10.195 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -79.220473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.220473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.220473 (E_RNA) where: Base-Base interactions energy: -29.395 where: short stacking energy: -29.395 Base-Backbone interact. energy: -0.047 local terms energy: -49.778737 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -8.717 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -79.980137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.980137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.980137 (E_RNA) where: Base-Base interactions energy: -48.515 where: short stacking energy: -27.781 Base-Backbone interact. energy: -0.306 local terms energy: -31.159198 where: bonds (distance) C4'-P energy: -5.934 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -2.849 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -60.388764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.388764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.388764 (E_RNA) where: Base-Base interactions energy: -17.075 where: short stacking energy: -13.067 Base-Backbone interact. energy: -0.027 local terms energy: -43.286671 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -7.443 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -178.895469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.895469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.895469 (E_RNA) where: Base-Base interactions energy: -111.991 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.013 local terms energy: -66.891779 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -9.393 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: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -170.708097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.708097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.708097 (E_RNA) where: Base-Base interactions energy: -105.380 where: short stacking energy: -52.316 Base-Backbone interact. energy: -0.000 local terms energy: -65.327443 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -15.540 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -166.616531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.616531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.616531 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -52.732 Base-Backbone interact. energy: -0.004 local terms energy: -56.146229 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -2.255 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -154.415830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.415830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.415830 (E_RNA) where: Base-Base interactions energy: -97.339 where: short stacking energy: -37.324 Base-Backbone interact. energy: 0.229 local terms energy: -57.305027 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -7.950 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -159.715315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.715315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.715315 (E_RNA) where: Base-Base interactions energy: -102.897 where: short stacking energy: -52.152 Base-Backbone interact. energy: -0.002 local terms energy: -56.816495 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -81.560436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.560436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.560436 (E_RNA) where: Base-Base interactions energy: -35.856 where: short stacking energy: -21.696 Base-Backbone interact. energy: -0.432 local terms energy: -45.272873 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -83.534759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.534759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.534759 (E_RNA) where: Base-Base interactions energy: -39.497 where: short stacking energy: -30.235 Base-Backbone interact. energy: -0.086 local terms energy: -43.951800 where: bonds (distance) C4'-P energy: -9.529 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -5.146 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: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -80.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.568112 (E_RNA) where: Base-Base interactions energy: -30.695 where: short stacking energy: -30.695 Base-Backbone interact. energy: -1.056 local terms energy: -48.817918 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -9.913 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -6.901 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -71.235587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.235587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.235587 (E_RNA) where: Base-Base interactions energy: -33.207 where: short stacking energy: -29.009 Base-Backbone interact. energy: 0.158 local terms energy: -38.186541 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -0.548 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -78.774471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.774471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.774471 (E_RNA) where: Base-Base interactions energy: -36.247 where: short stacking energy: -32.369 Base-Backbone interact. energy: -0.762 local terms energy: -41.765931 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -1.758 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -177.570780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.570780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.570780 (E_RNA) where: Base-Base interactions energy: -108.203 where: short stacking energy: -60.771 Base-Backbone interact. energy: -0.313 local terms energy: -69.054811 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -169.546787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.546787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.546787 (E_RNA) where: Base-Base interactions energy: -99.629 where: short stacking energy: -55.643 Base-Backbone interact. energy: -1.149 local terms energy: -68.768752 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -11.500 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -168.786094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.786094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.786094 (E_RNA) where: Base-Base interactions energy: -106.483 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.419 local terms energy: -61.883682 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -12.123 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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -158.526612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.526612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.526612 (E_RNA) where: Base-Base interactions energy: -104.115 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.099 local terms energy: -54.312501 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -151.831688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.831688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.831688 (E_RNA) where: Base-Base interactions energy: -98.151 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.007 local terms energy: -53.674088 where: bonds (distance) C4'-P energy: -8.228 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -82.880421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.880421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.880421 (E_RNA) where: Base-Base interactions energy: -36.765 where: short stacking energy: -31.711 Base-Backbone interact. energy: 0.873 local terms energy: -46.988779 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -8.177 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -85.149871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.149871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.149871 (E_RNA) where: Base-Base interactions energy: -34.183 where: short stacking energy: -34.183 Base-Backbone interact. energy: -0.002 local terms energy: -50.965309 where: bonds (distance) C4'-P energy: -7.404 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -81.939530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.939530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.939530 (E_RNA) where: Base-Base interactions energy: -28.813 where: short stacking energy: -27.753 Base-Backbone interact. energy: -0.014 local terms energy: -53.112602 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -9.412 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -81.486988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.486988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.486988 (E_RNA) where: Base-Base interactions energy: -34.213 where: short stacking energy: -20.426 Base-Backbone interact. energy: -0.038 local terms energy: -47.235712 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -9.629 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: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -74.295915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.295915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.295915 (E_RNA) where: Base-Base interactions energy: -26.417 where: short stacking energy: -22.636 Base-Backbone interact. energy: 1.303 local terms energy: -49.181818 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -182.326738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.326738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.326738 (E_RNA) where: Base-Base interactions energy: -117.524 where: short stacking energy: -61.123 Base-Backbone interact. energy: -0.002 local terms energy: -64.800737 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -171.501573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.501573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.501573 (E_RNA) where: Base-Base interactions energy: -108.565 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.024 local terms energy: -62.912218 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -172.543758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.543758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.543758 (E_RNA) where: Base-Base interactions energy: -107.201 where: short stacking energy: -57.004 Base-Backbone interact. energy: -0.091 local terms energy: -65.252190 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -144.297125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.297125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.297125 (E_RNA) where: Base-Base interactions energy: -93.684 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.009 local terms energy: -50.604621 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -8.766 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -6.151 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -154.800882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.800882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.800882 (E_RNA) where: Base-Base interactions energy: -93.920 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.016 local terms energy: -60.864532 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -87.162880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.162880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.162880 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -34.573 Base-Backbone interact. energy: -0.121 local terms energy: -52.146066 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -80.005567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.005567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.005567 (E_RNA) where: Base-Base interactions energy: -27.220 where: short stacking energy: -27.220 Base-Backbone interact. energy: 0.095 local terms energy: -52.880771 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -6.260 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: 363 Temperature: 1.250000 Total energy: -76.348802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.348802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.348802 (E_RNA) where: Base-Base interactions energy: -29.864 where: short stacking energy: -19.767 Base-Backbone interact. energy: -0.194 local terms energy: -46.290694 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -6.110 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -70.956186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.956186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.956186 (E_RNA) where: Base-Base interactions energy: -27.473 where: short stacking energy: -23.140 Base-Backbone interact. energy: -0.257 local terms energy: -43.226291 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -5.289 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -66.798584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.798584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.798584 (E_RNA) where: Base-Base interactions energy: -28.654 where: short stacking energy: -16.196 Base-Backbone interact. energy: -0.903 local terms energy: -37.241926 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -6.414 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -188.412308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.412308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.412308 (E_RNA) where: Base-Base interactions energy: -122.987 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.002 local terms energy: -65.423173 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -6.427 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: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -167.575075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.575075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.575075 (E_RNA) where: Base-Base interactions energy: -102.575 where: short stacking energy: -45.411 Base-Backbone interact. energy: -0.685 local terms energy: -64.315615 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -12.845 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -165.994512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.994512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.994512 (E_RNA) where: Base-Base interactions energy: -105.823 where: short stacking energy: -54.816 Base-Backbone interact. energy: -0.021 local terms energy: -60.150371 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -151.897559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.897559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.897559 (E_RNA) where: Base-Base interactions energy: -94.018 where: short stacking energy: -43.886 Base-Backbone interact. energy: -0.011 local terms energy: -57.868750 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -7.042 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -177.280802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.280802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.280802 (E_RNA) where: Base-Base interactions energy: -115.508 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.448 local terms energy: -61.325558 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -8.467 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -93.539098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.539098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539098 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -39.799 Base-Backbone interact. energy: 0.106 local terms energy: -53.845959 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -81.584989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.584989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.584989 (E_RNA) where: Base-Base interactions energy: -35.211 where: short stacking energy: -21.671 Base-Backbone interact. energy: -0.306 local terms energy: -46.068055 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -87.834249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.834249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.834249 (E_RNA) where: Base-Base interactions energy: -39.298 where: short stacking energy: -30.413 Base-Backbone interact. energy: -0.021 local terms energy: -48.515374 where: bonds (distance) C4'-P energy: -7.587 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -85.628382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.628382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.628382 (E_RNA) where: Base-Base interactions energy: -39.036 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.507 local terms energy: -46.085367 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -67.228367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.228367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.228367 (E_RNA) where: Base-Base interactions energy: -29.485 where: short stacking energy: -29.485 Base-Backbone interact. energy: -0.018 local terms energy: -37.725280 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -1.630 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -178.593619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.593619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.593619 (E_RNA) where: Base-Base interactions energy: -107.467 where: short stacking energy: -61.587 Base-Backbone interact. energy: -1.159 local terms energy: -69.967140 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -10.309 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -172.994594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.994594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.994594 (E_RNA) where: Base-Base interactions energy: -111.156 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.432 local terms energy: -61.406917 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -164.372006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.372006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.372006 (E_RNA) where: Base-Base interactions energy: -99.167 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.028 local terms energy: -65.177571 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -16.019 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -178.911438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.911438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.911438 (E_RNA) where: Base-Base interactions energy: -122.162 where: short stacking energy: -55.707 Base-Backbone interact. energy: -0.273 local terms energy: -56.475883 where: bonds (distance) C4'-P energy: -6.375 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -153.383545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.383545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.383545 (E_RNA) where: Base-Base interactions energy: -92.555 where: short stacking energy: -52.650 Base-Backbone interact. energy: -0.072 local terms energy: -60.757383 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -6.371 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: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -96.156212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.156212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.156212 (E_RNA) where: Base-Base interactions energy: -38.855 where: short stacking energy: -38.855 Base-Backbone interact. energy: -0.006 local terms energy: -57.295060 where: bonds (distance) C4'-P energy: -7.618 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -85.121909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.121909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.121909 (E_RNA) where: Base-Base interactions energy: -42.354 where: short stacking energy: -25.674 Base-Backbone interact. energy: -0.131 local terms energy: -42.637292 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -68.476291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.476291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.476291 (E_RNA) where: Base-Base interactions energy: -29.562 where: short stacking energy: -18.710 Base-Backbone interact. energy: -0.197 local terms energy: -38.717014 where: bonds (distance) C4'-P energy: -6.725 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: 0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -61.216330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.216330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.216330 (E_RNA) where: Base-Base interactions energy: -27.487 where: short stacking energy: -15.146 Base-Backbone interact. energy: -0.211 local terms energy: -33.519145 where: bonds (distance) C4'-P energy: -7.135 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: 1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -68.500080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.500080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.500080 (E_RNA) where: Base-Base interactions energy: -23.534 where: short stacking energy: -22.512 Base-Backbone interact. energy: -0.076 local terms energy: -44.890767 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -2.018 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -182.592797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.592797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.592797 (E_RNA) where: Base-Base interactions energy: -121.137 where: short stacking energy: -47.434 Base-Backbone interact. energy: -0.115 local terms energy: -61.341161 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -9.227 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -174.221023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.221023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.221023 (E_RNA) where: Base-Base interactions energy: -109.118 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.285 local terms energy: -64.818101 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -7.571 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: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -164.700894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.700894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.700894 (E_RNA) where: Base-Base interactions energy: -100.406 where: short stacking energy: -53.870 Base-Backbone interact. energy: -0.051 local terms energy: -64.244580 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -5.899 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: 366 Temperature: 1.050000 Total energy: -159.378865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.378865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.378865 (E_RNA) where: Base-Base interactions energy: -104.973 where: short stacking energy: -34.404 Base-Backbone interact. energy: 1.049 local terms energy: -55.455439 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -148.354725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.354725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.354725 (E_RNA) where: Base-Base interactions energy: -86.693 where: short stacking energy: -49.667 Base-Backbone interact. energy: -0.005 local terms energy: -61.655855 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -15.162 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -93.187034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.187034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.187034 (E_RNA) where: Base-Base interactions energy: -41.274 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.102 local terms energy: -51.810914 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -5.043 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -83.028220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.028220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.028220 (E_RNA) where: Base-Base interactions energy: -34.887 where: short stacking energy: -24.564 Base-Backbone interact. energy: -0.146 local terms energy: -47.994865 where: bonds (distance) C4'-P energy: -6.041 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -4.670 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -73.233974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.233974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.233974 (E_RNA) where: Base-Base interactions energy: -45.463 where: short stacking energy: -22.873 Base-Backbone interact. energy: 0.125 local terms energy: -27.896108 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -2.649 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -0.528 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -72.913346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.913346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.913346 (E_RNA) where: Base-Base interactions energy: -35.967 where: short stacking energy: -29.407 Base-Backbone interact. energy: -0.015 local terms energy: -36.931744 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -6.467 flat angles P-C4'-P energy: -4.032 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -71.397993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.397993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.397993 (E_RNA) where: Base-Base interactions energy: -29.391 where: short stacking energy: -29.391 Base-Backbone interact. energy: -0.047 local terms energy: -41.959745 where: bonds (distance) C4'-P energy: -6.316 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -183.554000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.554000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.554000 (E_RNA) where: Base-Base interactions energy: -120.790 where: short stacking energy: -58.718 Base-Backbone interact. energy: 0.837 local terms energy: -63.601148 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -173.363133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.363133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.363133 (E_RNA) where: Base-Base interactions energy: -107.355 where: short stacking energy: -50.511 Base-Backbone interact. energy: -0.016 local terms energy: -65.991664 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -174.646866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.646866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.646866 (E_RNA) where: Base-Base interactions energy: -108.233 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.292 local terms energy: -66.121859 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -16.828 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -152.933341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.933341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.933341 (E_RNA) where: Base-Base interactions energy: -90.657 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.124 local terms energy: -62.152326 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -14.232 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -156.272622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.272622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.272622 (E_RNA) where: Base-Base interactions energy: -96.822 where: short stacking energy: -37.369 Base-Backbone interact. energy: 0.131 local terms energy: -59.581592 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -87.209436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.209436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.209436 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -23.915 Base-Backbone interact. energy: -0.078 local terms energy: -47.593676 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -90.551344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.551344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.551344 (E_RNA) where: Base-Base interactions energy: -43.138 where: short stacking energy: -26.301 Base-Backbone interact. energy: 0.432 local terms energy: -47.845234 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -8.398 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -95.219305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.219305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.219305 (E_RNA) where: Base-Base interactions energy: -46.425 where: short stacking energy: -23.807 Base-Backbone interact. energy: -0.122 local terms energy: -48.672754 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -9.353 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -79.994543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.994543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.994543 (E_RNA) where: Base-Base interactions energy: -27.967 where: short stacking energy: -27.967 Base-Backbone interact. energy: -0.103 local terms energy: -51.924305 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -6.934 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -76.763119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.763119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.763119 (E_RNA) where: Base-Base interactions energy: -35.623 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.076 local terms energy: -41.064338 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -185.734134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.734134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.734134 (E_RNA) where: Base-Base interactions energy: -121.262 where: short stacking energy: -50.732 Base-Backbone interact. energy: -0.411 local terms energy: -64.060752 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -181.133717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.133717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.133717 (E_RNA) where: Base-Base interactions energy: -116.353 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.002 local terms energy: -64.778561 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -8.884 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -171.171954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.171954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.171954 (E_RNA) where: Base-Base interactions energy: -104.796 where: short stacking energy: -57.940 Base-Backbone interact. energy: -0.318 local terms energy: -66.057210 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -17.276 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -149.443059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.443059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.443059 (E_RNA) where: Base-Base interactions energy: -90.343 where: short stacking energy: -44.909 Base-Backbone interact. energy: -0.006 local terms energy: -59.093780 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -147.975715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.975715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.975715 (E_RNA) where: Base-Base interactions energy: -84.687 where: short stacking energy: -45.422 Base-Backbone interact. energy: -0.005 local terms energy: -63.283829 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -89.790147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.790147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.790147 (E_RNA) where: Base-Base interactions energy: -45.589 where: short stacking energy: -32.023 Base-Backbone interact. energy: 0.629 local terms energy: -44.830856 where: bonds (distance) C4'-P energy: -5.918 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -85.170889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.170889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.170889 (E_RNA) where: Base-Base interactions energy: -34.398 where: short stacking energy: -34.029 Base-Backbone interact. energy: -0.001 local terms energy: -50.772258 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -11.298 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: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -83.771894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771894 (E_RNA) where: Base-Base interactions energy: -32.590 where: short stacking energy: -25.529 Base-Backbone interact. energy: -0.225 local terms energy: -50.957400 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -9.946 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -75.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.147053 (E_RNA) where: Base-Base interactions energy: -23.509 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.198 local terms energy: -51.440139 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -6.427 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -64.121434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.121434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.121434 (E_RNA) where: Base-Base interactions energy: -18.525 where: short stacking energy: -15.505 Base-Backbone interact. energy: -0.184 local terms energy: -45.412399 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -184.800883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.800883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.800883 (E_RNA) where: Base-Base interactions energy: -118.481 where: short stacking energy: -50.194 Base-Backbone interact. energy: -0.143 local terms energy: -66.177566 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -176.942191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.942191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.942191 (E_RNA) where: Base-Base interactions energy: -115.068 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.001 local terms energy: -61.873015 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -5.777 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -185.381556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.381556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.381556 (E_RNA) where: Base-Base interactions energy: -118.128 where: short stacking energy: -63.930 Base-Backbone interact. energy: -0.079 local terms energy: -67.174480 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -10.428 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -150.337675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.337675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.337675 (E_RNA) where: Base-Base interactions energy: -94.841 where: short stacking energy: -49.282 Base-Backbone interact. energy: 0.014 local terms energy: -55.510305 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -150.773171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.773171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.773171 (E_RNA) where: Base-Base interactions energy: -89.478 where: short stacking energy: -51.830 Base-Backbone interact. energy: 0.290 local terms energy: -61.584440 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -7.194 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -93.976527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.976527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.976527 (E_RNA) where: Base-Base interactions energy: -38.536 where: short stacking energy: -38.536 Base-Backbone interact. energy: -0.050 local terms energy: -55.390436 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -79.526339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.526339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.526339 (E_RNA) where: Base-Base interactions energy: -33.413 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.048 local terms energy: -46.065174 where: bonds (distance) C4'-P energy: -8.332 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -81.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.275601 (E_RNA) where: Base-Base interactions energy: -37.332 where: short stacking energy: -33.043 Base-Backbone interact. energy: 0.447 local terms energy: -44.390198 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -7.273 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: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -73.208112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.208112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.208112 (E_RNA) where: Base-Base interactions energy: -28.757 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.206 local terms energy: -44.245646 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -72.394530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.394530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.394530 (E_RNA) where: Base-Base interactions energy: -23.593 where: short stacking energy: -20.671 Base-Backbone interact. energy: -0.188 local terms energy: -48.613739 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -176.553409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.553409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.553409 (E_RNA) where: Base-Base interactions energy: -107.929 where: short stacking energy: -58.260 Base-Backbone interact. energy: -0.049 local terms energy: -68.575364 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -178.603435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.603435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.603435 (E_RNA) where: Base-Base interactions energy: -117.852 where: short stacking energy: -55.870 Base-Backbone interact. energy: -1.143 local terms energy: -59.608667 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -137.281409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.281409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.281409 (E_RNA) where: Base-Base interactions energy: -83.301 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.096 local terms energy: -53.884157 where: bonds (distance) C4'-P energy: -5.777 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -12.453 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -146.647361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.647361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.647361 (E_RNA) where: Base-Base interactions energy: -91.053 where: short stacking energy: -51.597 Base-Backbone interact. energy: -0.103 local terms energy: -55.491208 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -147.105162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.105162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.105162 (E_RNA) where: Base-Base interactions energy: -89.613 where: short stacking energy: -44.160 Base-Backbone interact. energy: -0.043 local terms energy: -57.450054 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -7.740 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -93.722349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.722349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.722349 (E_RNA) where: Base-Base interactions energy: -35.217 where: short stacking energy: -34.903 Base-Backbone interact. energy: -0.021 local terms energy: -58.483977 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -78.146032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.146032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.146032 (E_RNA) where: Base-Base interactions energy: -30.814 where: short stacking energy: -25.900 Base-Backbone interact. energy: -0.019 local terms energy: -47.312406 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -76.551848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.551848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.551848 (E_RNA) where: Base-Base interactions energy: -25.064 where: short stacking energy: -21.495 Base-Backbone interact. energy: -0.009 local terms energy: -51.479050 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -84.110901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.110901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.110901 (E_RNA) where: Base-Base interactions energy: -34.646 where: short stacking energy: -32.652 Base-Backbone interact. energy: -0.114 local terms energy: -49.351203 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -68.331637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.331637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.331637 (E_RNA) where: Base-Base interactions energy: -25.225 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.006 local terms energy: -43.100958 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -172.730488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.730488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.730488 (E_RNA) where: Base-Base interactions energy: -106.671 where: short stacking energy: -63.431 Base-Backbone interact. energy: -0.128 local terms energy: -65.931872 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -185.880296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.880296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.880296 (E_RNA) where: Base-Base interactions energy: -123.847 where: short stacking energy: -59.703 Base-Backbone interact. energy: -0.563 local terms energy: -61.469966 where: bonds (distance) C4'-P energy: -8.154 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -8.511 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -168.037581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.037581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.037581 (E_RNA) where: Base-Base interactions energy: -107.738 where: short stacking energy: -54.461 Base-Backbone interact. energy: 0.608 local terms energy: -60.907522 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -10.952 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -162.345208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.345208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.345208 (E_RNA) where: Base-Base interactions energy: -96.704 where: short stacking energy: -51.394 Base-Backbone interact. energy: -0.065 local terms energy: -65.577051 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -156.072406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.072406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.072406 (E_RNA) where: Base-Base interactions energy: -94.028 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.105 local terms energy: -61.939223 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -98.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.165333 (E_RNA) where: Base-Base interactions energy: -43.171 where: short stacking energy: -28.831 Base-Backbone interact. energy: -0.198 local terms energy: -54.796272 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -86.737260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.737260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.737260 (E_RNA) where: Base-Base interactions energy: -47.085 where: short stacking energy: -29.908 Base-Backbone interact. energy: 0.344 local terms energy: -39.996840 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -5.744 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -81.432875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.432875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.432875 (E_RNA) where: Base-Base interactions energy: -32.906 where: short stacking energy: -31.339 Base-Backbone interact. energy: -0.038 local terms energy: -48.488566 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -5.300 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -72.107936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.107936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.107936 (E_RNA) where: Base-Base interactions energy: -33.507 where: short stacking energy: -23.860 Base-Backbone interact. energy: 0.434 local terms energy: -39.035819 where: bonds (distance) C4'-P energy: -7.189 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -71.602161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.602161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.602161 (E_RNA) where: Base-Base interactions energy: -25.638 where: short stacking energy: -24.758 Base-Backbone interact. energy: -0.205 local terms energy: -45.758716 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -2.870 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -185.170667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.170667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.170667 (E_RNA) where: Base-Base interactions energy: -115.437 where: short stacking energy: -60.632 Base-Backbone interact. energy: -0.003 local terms energy: -69.731051 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -170.069925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.069925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.069925 (E_RNA) where: Base-Base interactions energy: -105.923 where: short stacking energy: -51.614 Base-Backbone interact. energy: -0.095 local terms energy: -64.051802 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -11.853 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: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -156.649375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.649375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.649375 (E_RNA) where: Base-Base interactions energy: -100.742 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.129 local terms energy: -55.778359 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -8.469 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -139.493844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.493844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.493844 (E_RNA) where: Base-Base interactions energy: -82.500 where: short stacking energy: -41.065 Base-Backbone interact. energy: -0.039 local terms energy: -56.955169 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -9.432 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: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -85.991710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.991710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.991710 (E_RNA) where: Base-Base interactions energy: -39.560 where: short stacking energy: -39.560 Base-Backbone interact. energy: 1.056 local terms energy: -47.488462 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -3.519 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -158.390623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.390623 (E_RNA) where: Base-Base interactions energy: -99.730 where: short stacking energy: -43.630 Base-Backbone interact. energy: -0.029 local terms energy: -58.631415 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -78.693819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.693819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.693819 (E_RNA) where: Base-Base interactions energy: -30.322 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.060 local terms energy: -48.312724 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -85.864866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.864866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.864866 (E_RNA) where: Base-Base interactions energy: -39.525 where: short stacking energy: -32.354 Base-Backbone interact. energy: 1.362 local terms energy: -47.701992 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -2.503 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -68.916289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.916289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.916289 (E_RNA) where: Base-Base interactions energy: -30.182 where: short stacking energy: -30.182 Base-Backbone interact. energy: -0.003 local terms energy: -38.730944 where: bonds (distance) C4'-P energy: -6.331 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -7.093 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -71.300076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.300076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.300076 (E_RNA) where: Base-Base interactions energy: -25.404 where: short stacking energy: -25.404 Base-Backbone interact. energy: -0.276 local terms energy: -45.619973 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -172.356317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.356317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.356317 (E_RNA) where: Base-Base interactions energy: -109.313 where: short stacking energy: -49.839 Base-Backbone interact. energy: -0.034 local terms energy: -63.009165 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -172.865337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.865337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.865337 (E_RNA) where: Base-Base interactions energy: -103.467 where: short stacking energy: -54.811 Base-Backbone interact. energy: -1.401 local terms energy: -67.996541 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -9.622 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -150.355049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.355049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.355049 (E_RNA) where: Base-Base interactions energy: -88.448 where: short stacking energy: -48.271 Base-Backbone interact. energy: -0.007 local terms energy: -61.899185 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -100.197012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.197012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.197012 (E_RNA) where: Base-Base interactions energy: -42.566 where: short stacking energy: -26.868 Base-Backbone interact. energy: -0.997 local terms energy: -56.634665 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -145.083692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.083692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.083692 (E_RNA) where: Base-Base interactions energy: -95.535 where: short stacking energy: -37.031 Base-Backbone interact. energy: -0.886 local terms energy: -48.662682 where: bonds (distance) C4'-P energy: -8.620 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -3.164 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -92.006785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.006785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.006785 (E_RNA) where: Base-Base interactions energy: -38.277 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.247 local terms energy: -53.482415 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -7.106 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: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -125.239836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.239836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.239836 (E_RNA) where: Base-Base interactions energy: -73.530 where: short stacking energy: -38.466 Base-Backbone interact. energy: -0.337 local terms energy: -51.372187 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -78.979853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.979853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.979853 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.202 local terms energy: -43.055841 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -75.609166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.609166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.609166 (E_RNA) where: Base-Base interactions energy: -25.310 where: short stacking energy: -25.310 Base-Backbone interact. energy: -0.201 local terms energy: -50.097692 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -59.774828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.774828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.774828 (E_RNA) where: Base-Base interactions energy: -15.334 where: short stacking energy: -7.813 Base-Backbone interact. energy: -0.187 local terms energy: -44.254550 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -170.841051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.841051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.841051 (E_RNA) where: Base-Base interactions energy: -107.830 where: short stacking energy: -61.539 Base-Backbone interact. energy: -0.113 local terms energy: -62.898032 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -170.738746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.738746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.738746 (E_RNA) where: Base-Base interactions energy: -112.523 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.014 local terms energy: -58.202319 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -153.657884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.657884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.657884 (E_RNA) where: Base-Base interactions energy: -97.289 where: short stacking energy: -35.619 Base-Backbone interact. energy: -0.649 local terms energy: -55.719566 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -153.667084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.667084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.667084 (E_RNA) where: Base-Base interactions energy: -91.203 where: short stacking energy: -43.237 Base-Backbone interact. energy: -0.001 local terms energy: -62.463585 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -156.545659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.545659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.545659 (E_RNA) where: Base-Base interactions energy: -96.152 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.051 local terms energy: -60.343310 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -86.982394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.982394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.982394 (E_RNA) where: Base-Base interactions energy: -37.454 where: short stacking energy: -34.332 Base-Backbone interact. energy: -0.047 local terms energy: -49.481743 where: bonds (distance) C4'-P energy: -4.762 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -11.398 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -90.125056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.125056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.125056 (E_RNA) where: Base-Base interactions energy: -46.264 where: short stacking energy: -31.853 Base-Backbone interact. energy: 0.688 local terms energy: -44.549185 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -8.073 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -74.728223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.728223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.728223 (E_RNA) where: Base-Base interactions energy: -28.769 where: short stacking energy: -22.720 Base-Backbone interact. energy: 0.442 local terms energy: -46.401919 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: 0.337 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -71.917256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.917256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.917256 (E_RNA) where: Base-Base interactions energy: -28.928 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.333 local terms energy: -42.656851 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -9.698 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -77.713613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.713613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.713613 (E_RNA) where: Base-Base interactions energy: -34.063 where: short stacking energy: -34.063 Base-Backbone interact. energy: -0.095 local terms energy: -43.555395 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -1.172 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -172.750689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.750689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.750689 (E_RNA) where: Base-Base interactions energy: -106.109 where: short stacking energy: -52.402 Base-Backbone interact. energy: -0.153 local terms energy: -66.489229 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -160.497157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.497157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.497157 (E_RNA) where: Base-Base interactions energy: -97.460 where: short stacking energy: -57.369 Base-Backbone interact. energy: -0.006 local terms energy: -63.030691 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -163.119298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.119298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.119298 (E_RNA) where: Base-Base interactions energy: -98.633 where: short stacking energy: -49.026 Base-Backbone interact. energy: -0.012 local terms energy: -64.474793 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -171.240659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.240659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.240659 (E_RNA) where: Base-Base interactions energy: -113.142 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.158 local terms energy: -57.940147 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -143.406756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.406756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.406756 (E_RNA) where: Base-Base interactions energy: -94.631 where: short stacking energy: -59.345 Base-Backbone interact. energy: -0.773 local terms energy: -48.003602 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: 0.984 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: 375 Temperature: 1.150000 Total energy: -94.857129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.857129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.857129 (E_RNA) where: Base-Base interactions energy: -46.864 where: short stacking energy: -28.280 Base-Backbone interact. energy: -0.078 local terms energy: -47.914676 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -81.703810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.703810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.703810 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -34.550 Base-Backbone interact. energy: -0.206 local terms energy: -42.717956 where: bonds (distance) C4'-P energy: -8.713 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -2.437 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -85.355527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.355527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.355527 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.677 local terms energy: -52.881387 where: bonds (distance) C4'-P energy: -9.171 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -9.857 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -78.353490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.353490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.353490 (E_RNA) where: Base-Base interactions energy: -29.980 where: short stacking energy: -21.261 Base-Backbone interact. energy: -0.017 local terms energy: -48.356397 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -66.473558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.473558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.473558 (E_RNA) where: Base-Base interactions energy: -21.043 where: short stacking energy: -21.043 Base-Backbone interact. energy: -0.218 local terms energy: -45.212031 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -7.402 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -164.537692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.537692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.537692 (E_RNA) where: Base-Base interactions energy: -98.336 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.066 local terms energy: -66.135117 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -168.695479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.695479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.695479 (E_RNA) where: Base-Base interactions energy: -106.980 where: short stacking energy: -54.920 Base-Backbone interact. energy: 0.463 local terms energy: -62.178361 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -13.497 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -181.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.731759 (E_RNA) where: Base-Base interactions energy: -112.587 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.100 local terms energy: -69.044804 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -10.330 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -148.709940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.709940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.709940 (E_RNA) where: Base-Base interactions energy: -91.166 where: short stacking energy: -40.327 Base-Backbone interact. energy: -0.039 local terms energy: -57.504543 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -13.281 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -116.144381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.144381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.144381 (E_RNA) where: Base-Base interactions energy: -60.632 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.545 local terms energy: -54.967335 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -105.820964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.820964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.820964 (E_RNA) where: Base-Base interactions energy: -60.629 where: short stacking energy: -29.722 Base-Backbone interact. energy: -1.004 local terms energy: -44.188666 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -1.542 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: 376 Temperature: 1.200000 Total energy: -83.674528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.674528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.674528 (E_RNA) where: Base-Base interactions energy: -29.981 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.086 local terms energy: -53.607254 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -77.689909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.689909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.689909 (E_RNA) where: Base-Base interactions energy: -24.662 where: short stacking energy: -22.419 Base-Backbone interact. energy: -0.169 local terms energy: -52.858079 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -93.785368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.785368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.785368 (E_RNA) where: Base-Base interactions energy: -48.105 where: short stacking energy: -18.046 Base-Backbone interact. energy: -0.164 local terms energy: -45.516323 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -7.370 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -68.815210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.815210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.815210 (E_RNA) where: Base-Base interactions energy: -30.122 where: short stacking energy: -16.510 Base-Backbone interact. energy: 1.076 local terms energy: -39.769043 where: bonds (distance) C4'-P energy: -5.761 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -168.474673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.474673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.474673 (E_RNA) where: Base-Base interactions energy: -103.008 where: short stacking energy: -51.592 Base-Backbone interact. energy: -0.079 local terms energy: -65.388614 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -175.206254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.206254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.206254 (E_RNA) where: Base-Base interactions energy: -117.646 where: short stacking energy: -39.248 Base-Backbone interact. energy: -0.539 local terms energy: -57.021265 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -11.173 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -170.058433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.058433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.058433 (E_RNA) where: Base-Base interactions energy: -111.883 where: short stacking energy: -51.170 Base-Backbone interact. energy: 0.416 local terms energy: -58.591769 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -159.839996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.839996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.839996 (E_RNA) where: Base-Base interactions energy: -94.803 where: short stacking energy: -51.542 Base-Backbone interact. energy: -0.234 local terms energy: -64.803090 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -91.652908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.652908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.652908 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -38.568 Base-Backbone interact. energy: -0.098 local terms energy: -52.959043 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -136.417933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.417933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.417933 (E_RNA) where: Base-Base interactions energy: -78.970 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.007 local terms energy: -57.440995 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -92.326293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.326293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.326293 (E_RNA) where: Base-Base interactions energy: -40.531 where: short stacking energy: -32.915 Base-Backbone interact. energy: -0.002 local terms energy: -51.793807 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -89.084051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.084051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.084051 (E_RNA) where: Base-Base interactions energy: -51.191 where: short stacking energy: -32.277 Base-Backbone interact. energy: -0.671 local terms energy: -37.221738 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -5.288 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -77.697097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.697097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.697097 (E_RNA) where: Base-Base interactions energy: -33.534 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.035 local terms energy: -44.128466 where: bonds (distance) C4'-P energy: -3.951 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -80.142344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.142344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.142344 (E_RNA) where: Base-Base interactions energy: -29.963 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.091 local terms energy: -50.088488 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -182.318297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.318297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.318297 (E_RNA) where: Base-Base interactions energy: -115.919 where: short stacking energy: -55.312 Base-Backbone interact. energy: -0.129 local terms energy: -66.270652 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -14.302 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -160.041669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.041669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.041669 (E_RNA) where: Base-Base interactions energy: -100.502 where: short stacking energy: -49.838 Base-Backbone interact. energy: -0.089 local terms energy: -59.450355 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -7.274 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: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -161.356361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.356361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.356361 (E_RNA) where: Base-Base interactions energy: -95.189 where: short stacking energy: -47.889 Base-Backbone interact. energy: -1.856 local terms energy: -64.310852 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -160.602866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.602866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.602866 (E_RNA) where: Base-Base interactions energy: -103.822 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.145 local terms energy: -56.635692 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -132.121289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.121289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.121289 (E_RNA) where: Base-Base interactions energy: -71.200 where: short stacking energy: -42.826 Base-Backbone interact. energy: -0.004 local terms energy: -60.917065 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -81.516092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.516092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.516092 (E_RNA) where: Base-Base interactions energy: -37.424 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.086 local terms energy: -44.006329 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -2.487 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -79.909897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.909897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.909897 (E_RNA) where: Base-Base interactions energy: -29.961 where: short stacking energy: -29.961 Base-Backbone interact. energy: -0.092 local terms energy: -49.857348 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -85.770429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.770429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.770429 (E_RNA) where: Base-Base interactions energy: -32.616 where: short stacking energy: -32.616 Base-Backbone interact. energy: -0.002 local terms energy: -53.152013 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -73.988333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.988333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.988333 (E_RNA) where: Base-Base interactions energy: -23.366 where: short stacking energy: -23.366 Base-Backbone interact. energy: -0.246 local terms energy: -50.375360 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -63.158989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.158989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.158989 (E_RNA) where: Base-Base interactions energy: -22.669 where: short stacking energy: -19.787 Base-Backbone interact. energy: -0.054 local terms energy: -40.435790 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -8.268 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -182.364675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.364675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.364675 (E_RNA) where: Base-Base interactions energy: -117.527 where: short stacking energy: -54.021 Base-Backbone interact. energy: -0.105 local terms energy: -64.732525 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -172.149999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.149999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.149999 (E_RNA) where: Base-Base interactions energy: -106.872 where: short stacking energy: -55.239 Base-Backbone interact. energy: -1.506 local terms energy: -63.771900 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -19.294 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -164.253095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.253095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.253095 (E_RNA) where: Base-Base interactions energy: -105.779 where: short stacking energy: -59.390 Base-Backbone interact. energy: -0.001 local terms energy: -58.472802 where: bonds (distance) C4'-P energy: -5.118 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -159.438396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.438396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.438396 (E_RNA) where: Base-Base interactions energy: -97.570 where: short stacking energy: -49.610 Base-Backbone interact. energy: 0.132 local terms energy: -62.000068 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -138.939479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.939479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.939479 (E_RNA) where: Base-Base interactions energy: -88.220 where: short stacking energy: -44.000 Base-Backbone interact. energy: -0.095 local terms energy: -50.624455 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -9.364 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -88.141689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.141689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.141689 (E_RNA) where: Base-Base interactions energy: -50.582 where: short stacking energy: -29.017 Base-Backbone interact. energy: 0.651 local terms energy: -38.209966 where: bonds (distance) C4'-P energy: -3.724 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -2.654 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -85.093387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.093387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.093387 (E_RNA) where: Base-Base interactions energy: -35.470 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.062 local terms energy: -49.561318 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -11.893 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -70.256451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.256451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.256451 (E_RNA) where: Base-Base interactions energy: -21.146 where: short stacking energy: -20.262 Base-Backbone interact. energy: -1.096 local terms energy: -48.013985 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -7.838 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -76.429164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.429164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.429164 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -24.666 Base-Backbone interact. energy: -0.018 local terms energy: -44.471720 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -3.115 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -66.775875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.775875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.775875 (E_RNA) where: Base-Base interactions energy: -24.161 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.581 local terms energy: -42.033424 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -182.728849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.728849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.728849 (E_RNA) where: Base-Base interactions energy: -118.097 where: short stacking energy: -57.550 Base-Backbone interact. energy: -0.098 local terms energy: -64.533820 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -17.822 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -181.102905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.102905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.102905 (E_RNA) where: Base-Base interactions energy: -115.953 where: short stacking energy: -56.244 Base-Backbone interact. energy: -0.002 local terms energy: -65.147903 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -8.303 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -161.082022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.082022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.082022 (E_RNA) where: Base-Base interactions energy: -99.949 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.018 local terms energy: -61.114219 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -164.283130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.283130 (E_RNA) where: Base-Base interactions energy: -97.299 where: short stacking energy: -55.711 Base-Backbone interact. energy: -0.090 local terms energy: -66.893693 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -142.248709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.248709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.248709 (E_RNA) where: Base-Base interactions energy: -81.692 where: short stacking energy: -48.642 Base-Backbone interact. energy: -0.011 local terms energy: -60.546245 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -99.023452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.023452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.023452 (E_RNA) where: Base-Base interactions energy: -50.506 where: short stacking energy: -42.471 Base-Backbone interact. energy: -0.046 local terms energy: -48.471124 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -84.893894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.893894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.893894 (E_RNA) where: Base-Base interactions energy: -35.841 where: short stacking energy: -30.082 Base-Backbone interact. energy: -0.139 local terms energy: -48.913836 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -84.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.426332 (E_RNA) where: Base-Base interactions energy: -35.841 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.047 local terms energy: -48.538384 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -7.886 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -69.495088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.495088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.495088 (E_RNA) where: Base-Base interactions energy: -26.925 where: short stacking energy: -27.125 Base-Backbone interact. energy: -0.093 local terms energy: -42.476261 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -73.809774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.809774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.809774 (E_RNA) where: Base-Base interactions energy: -32.201 where: short stacking energy: -28.547 Base-Backbone interact. energy: -0.003 local terms energy: -41.606326 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -8.306 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: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -171.904246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.904246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.904246 (E_RNA) where: Base-Base interactions energy: -110.844 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.005 local terms energy: -61.055271 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -163.508216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.508216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.508216 (E_RNA) where: Base-Base interactions energy: -101.610 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.166 local terms energy: -61.731758 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -14.213 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -154.701429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.701429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.701429 (E_RNA) where: Base-Base interactions energy: -98.819 where: short stacking energy: -51.180 Base-Backbone interact. energy: -0.099 local terms energy: -55.783465 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -165.099507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.099507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.099507 (E_RNA) where: Base-Base interactions energy: -100.905 where: short stacking energy: -53.718 Base-Backbone interact. energy: -0.013 local terms energy: -64.181651 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -8.225 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -122.600771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.600771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.600771 (E_RNA) where: Base-Base interactions energy: -67.254 where: short stacking energy: -36.647 Base-Backbone interact. energy: -0.621 local terms energy: -54.726113 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -8.466 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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -78.758851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.758851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.758851 (E_RNA) where: Base-Base interactions energy: -26.841 where: short stacking energy: -26.841 Base-Backbone interact. energy: -0.176 local terms energy: -51.741277 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -6.092 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: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -85.172711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.172711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.172711 (E_RNA) where: Base-Base interactions energy: -32.423 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.079 local terms energy: -52.671159 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -80.005530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.005530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.005530 (E_RNA) where: Base-Base interactions energy: -36.622 where: short stacking energy: -25.162 Base-Backbone interact. energy: -0.123 local terms energy: -43.260471 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -70.082647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.082647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.082647 (E_RNA) where: Base-Base interactions energy: -26.591 where: short stacking energy: -26.346 Base-Backbone interact. energy: 0.837 local terms energy: -44.329212 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -4.297 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -72.152619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.152619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.152619 (E_RNA) where: Base-Base interactions energy: -31.669 where: short stacking energy: -27.878 Base-Backbone interact. energy: -0.111 local terms energy: -40.371963 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -174.107285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.107285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.107285 (E_RNA) where: Base-Base interactions energy: -108.695 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.838 local terms energy: -64.574564 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -175.964444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.964444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.964444 (E_RNA) where: Base-Base interactions energy: -112.590 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.040 local terms energy: -63.334551 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -158.666501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.666501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.666501 (E_RNA) where: Base-Base interactions energy: -103.819 where: short stacking energy: -49.189 Base-Backbone interact. energy: -0.057 local terms energy: -54.790263 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -151.059488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.059488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.059488 (E_RNA) where: Base-Base interactions energy: -90.551 where: short stacking energy: -43.060 Base-Backbone interact. energy: -0.203 local terms energy: -60.304683 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -140.360201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.360201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.360201 (E_RNA) where: Base-Base interactions energy: -78.909 where: short stacking energy: -41.929 Base-Backbone interact. energy: -0.004 local terms energy: -61.446852 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -9.680 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -90.358720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.358720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.358720 (E_RNA) where: Base-Base interactions energy: -35.710 where: short stacking energy: -35.710 Base-Backbone interact. energy: -0.003 local terms energy: -54.645955 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -10.718 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -82.520753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.520753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.520753 (E_RNA) where: Base-Base interactions energy: -40.264 where: short stacking energy: -25.040 Base-Backbone interact. energy: 0.729 local terms energy: -42.985900 where: bonds (distance) C4'-P energy: -8.028 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -137.861222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.861222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.861222 (E_RNA) where: Base-Base interactions energy: -83.904 where: short stacking energy: -44.545 Base-Backbone interact. energy: -0.199 local terms energy: -53.757548 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -73.562605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.562605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.562605 (E_RNA) where: Base-Base interactions energy: -28.359 where: short stacking energy: -28.359 Base-Backbone interact. energy: -0.000 local terms energy: -45.203650 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -6.624 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -69.437876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.437876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.437876 (E_RNA) where: Base-Base interactions energy: -27.431 where: short stacking energy: -21.804 Base-Backbone interact. energy: -0.378 local terms energy: -41.629009 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -8.842 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -184.721551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.721551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.721551 (E_RNA) where: Base-Base interactions energy: -117.708 where: short stacking energy: -57.612 Base-Backbone interact. energy: -0.001 local terms energy: -67.011673 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -169.858738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.858738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.858738 (E_RNA) where: Base-Base interactions energy: -108.208 where: short stacking energy: -49.560 Base-Backbone interact. energy: -0.105 local terms energy: -61.545233 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -169.632114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.632114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.632114 (E_RNA) where: Base-Base interactions energy: -105.661 where: short stacking energy: -53.707 Base-Backbone interact. energy: -0.164 local terms energy: -63.807304 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -16.445 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: 383 Temperature: 1.050000 Total energy: -141.960467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.960467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.960467 (E_RNA) where: Base-Base interactions energy: -86.558 where: short stacking energy: -51.681 Base-Backbone interact. energy: 0.394 local terms energy: -55.797350 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -6.695 flat angles P-C4'-P energy: -10.927 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: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -156.744212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.744212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.744212 (E_RNA) where: Base-Base interactions energy: -95.444 where: short stacking energy: -49.631 Base-Backbone interact. energy: -0.028 local terms energy: -61.272160 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -13.286 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -81.813024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.813024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.813024 (E_RNA) where: Base-Base interactions energy: -39.076 where: short stacking energy: -32.755 Base-Backbone interact. energy: -0.484 local terms energy: -42.253151 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -80.572238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.572238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.572238 (E_RNA) where: Base-Base interactions energy: -27.569 where: short stacking energy: -27.569 Base-Backbone interact. energy: -0.022 local terms energy: -52.980431 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -7.387 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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -139.053948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.053948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.053948 (E_RNA) where: Base-Base interactions energy: -84.682 where: short stacking energy: -45.027 Base-Backbone interact. energy: -0.116 local terms energy: -54.256264 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -81.111754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.111754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.111754 (E_RNA) where: Base-Base interactions energy: -29.725 where: short stacking energy: -26.153 Base-Backbone interact. energy: -0.191 local terms energy: -51.196268 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -9.026 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: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -74.527868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.527868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.527868 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -29.866 Base-Backbone interact. energy: -0.146 local terms energy: -43.723192 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -2.649 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -170.989766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.989766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.989766 (E_RNA) where: Base-Base interactions energy: -110.352 where: short stacking energy: -62.458 Base-Backbone interact. energy: -0.005 local terms energy: -60.633540 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -177.776218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.776218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.776218 (E_RNA) where: Base-Base interactions energy: -112.459 where: short stacking energy: -53.875 Base-Backbone interact. energy: 0.167 local terms energy: -65.484346 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -17.423 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: 384 Temperature: 1.000000 Total energy: -173.314100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.314100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.314100 (E_RNA) where: Base-Base interactions energy: -113.354 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.244 local terms energy: -59.715526 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -16.655 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -131.479931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.479931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.479931 (E_RNA) where: Base-Base interactions energy: -76.504 where: short stacking energy: -39.435 Base-Backbone interact. energy: -0.054 local terms energy: -54.921198 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -3.709 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -155.984725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.984725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.984725 (E_RNA) where: Base-Base interactions energy: -99.955 where: short stacking energy: -53.720 Base-Backbone interact. energy: 1.044 local terms energy: -57.074366 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -102.037207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.037207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.037207 (E_RNA) where: Base-Base interactions energy: -52.427 where: short stacking energy: -31.714 Base-Backbone interact. energy: -0.166 local terms energy: -49.444362 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -5.018 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -140.654872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.654872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.654872 (E_RNA) where: Base-Base interactions energy: -82.232 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.067 local terms energy: -58.355977 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -75.628981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.628981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.628981 (E_RNA) where: Base-Base interactions energy: -28.446 where: short stacking energy: -28.446 Base-Backbone interact. energy: -0.115 local terms energy: -47.067218 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -78.713118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.713118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.713118 (E_RNA) where: Base-Base interactions energy: -29.829 where: short stacking energy: -29.829 Base-Backbone interact. energy: -0.048 local terms energy: -48.835369 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -71.285602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.285602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.285602 (E_RNA) where: Base-Base interactions energy: -26.476 where: short stacking energy: -26.476 Base-Backbone interact. energy: -0.175 local terms energy: -44.635110 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -172.876474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.876474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.876474 (E_RNA) where: Base-Base interactions energy: -103.908 where: short stacking energy: -57.949 Base-Backbone interact. energy: -0.002 local terms energy: -68.965827 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -166.028432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.028432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.028432 (E_RNA) where: Base-Base interactions energy: -106.515 where: short stacking energy: -40.166 Base-Backbone interact. energy: -0.754 local terms energy: -58.759553 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -4.374 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -170.092435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.092435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.092435 (E_RNA) where: Base-Base interactions energy: -108.872 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.000 local terms energy: -61.220317 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -7.341 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -145.158048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.158048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.158048 (E_RNA) where: Base-Base interactions energy: -88.313 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.011 local terms energy: -56.834548 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -12.239 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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -125.470776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.470776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.470776 (E_RNA) where: Base-Base interactions energy: -71.514 where: short stacking energy: -37.382 Base-Backbone interact. energy: -0.047 local terms energy: -53.910466 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -7.630 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -131.849189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.849189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.849189 (E_RNA) where: Base-Base interactions energy: -74.286 where: short stacking energy: -36.564 Base-Backbone interact. energy: -0.507 local terms energy: -57.056928 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -74.266461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.266461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.266461 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.052 local terms energy: -42.381940 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -73.189433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.189433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.189433 (E_RNA) where: Base-Base interactions energy: -32.540 where: short stacking energy: -30.618 Base-Backbone interact. energy: -0.064 local terms energy: -40.584885 where: bonds (distance) C4'-P energy: -5.756 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -93.251212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.251212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.251212 (E_RNA) where: Base-Base interactions energy: -46.609 where: short stacking energy: -24.883 Base-Backbone interact. energy: -0.035 local terms energy: -46.606712 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -69.766552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.766552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.766552 (E_RNA) where: Base-Base interactions energy: -28.850 where: short stacking energy: -24.642 Base-Backbone interact. energy: 0.488 local terms energy: -41.404080 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -1.520 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -168.627172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.627172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.627172 (E_RNA) where: Base-Base interactions energy: -110.094 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.036 local terms energy: -58.497208 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -7.515 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -167.049736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.049736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.049736 (E_RNA) where: Base-Base interactions energy: -104.578 where: short stacking energy: -60.815 Base-Backbone interact. energy: -0.102 local terms energy: -62.370333 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -8.997 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -15.276 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -174.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.489545 (E_RNA) where: Base-Base interactions energy: -110.445 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.000 local terms energy: -64.044730 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -18.835 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -143.557987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.557987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.557987 (E_RNA) where: Base-Base interactions energy: -88.003 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.138 local terms energy: -55.416965 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -7.913 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -147.159325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.159325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.159325 (E_RNA) where: Base-Base interactions energy: -96.074 where: short stacking energy: -39.474 Base-Backbone interact. energy: -0.126 local terms energy: -50.959093 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -110.839066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.839066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.839066 (E_RNA) where: Base-Base interactions energy: -69.455 where: short stacking energy: -29.444 Base-Backbone interact. energy: 0.370 local terms energy: -41.754480 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -8.131 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -92.688337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.688337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.688337 (E_RNA) where: Base-Base interactions energy: -44.008 where: short stacking energy: -44.008 Base-Backbone interact. energy: -0.066 local terms energy: -48.614604 where: bonds (distance) C4'-P energy: -6.675 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -85.575900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.575900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.575900 (E_RNA) where: Base-Base interactions energy: -34.308 where: short stacking energy: -30.805 Base-Backbone interact. energy: -0.002 local terms energy: -51.266275 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -8.172 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -72.296374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.296374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.296374 (E_RNA) where: Base-Base interactions energy: -28.231 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.250 local terms energy: -43.815346 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -7.053 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -3.687 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -89.165341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.165341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.165341 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -32.589 Base-Backbone interact. energy: -0.021 local terms energy: -40.181533 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -7.833 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -180.150943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.150943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.150943 (E_RNA) where: Base-Base interactions energy: -116.131 where: short stacking energy: -57.293 Base-Backbone interact. energy: -0.001 local terms energy: -64.018898 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -15.654 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -170.848073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.848073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.848073 (E_RNA) where: Base-Base interactions energy: -107.637 where: short stacking energy: -48.799 Base-Backbone interact. energy: -0.010 local terms energy: -63.201442 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -13.409 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -156.436921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.436921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.436921 (E_RNA) where: Base-Base interactions energy: -93.740 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.072 local terms energy: -62.625031 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -14.944 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -152.831745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.831745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.831745 (E_RNA) where: Base-Base interactions energy: -86.954 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.041 local terms energy: -65.836559 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -15.501 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -150.911675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.911675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.911675 (E_RNA) where: Base-Base interactions energy: -99.089 where: short stacking energy: -38.248 Base-Backbone interact. energy: -0.046 local terms energy: -51.776809 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -4.362 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -81.695082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.695082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.695082 (E_RNA) where: Base-Base interactions energy: -42.686 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.064 local terms energy: -38.945609 where: bonds (distance) C4'-P energy: -4.721 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -2.862 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -90.213490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.213490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.213490 (E_RNA) where: Base-Base interactions energy: -51.222 where: short stacking energy: -22.848 Base-Backbone interact. energy: 1.609 local terms energy: -40.600399 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -6.208 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -0.779 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -89.615787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.615787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.615787 (E_RNA) where: Base-Base interactions energy: -37.061 where: short stacking energy: -37.061 Base-Backbone interact. energy: -0.020 local terms energy: -52.535097 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -71.210905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.210905 (E_RNA) where: Base-Base interactions energy: -26.162 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.066 local terms energy: -44.982917 where: bonds (distance) C4'-P energy: -7.841 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -2.190 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -64.290512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.290512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.290512 (E_RNA) where: Base-Base interactions energy: -24.895 where: short stacking energy: -24.895 Base-Backbone interact. energy: -0.249 local terms energy: -39.146428 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -183.760392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.760392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.760392 (E_RNA) where: Base-Base interactions energy: -118.882 where: short stacking energy: -50.222 Base-Backbone interact. energy: 0.371 local terms energy: -65.248629 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -183.713670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.713670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.713670 (E_RNA) where: Base-Base interactions energy: -117.295 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.315 local terms energy: -66.103184 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -9.627 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -166.447612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.447612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.447612 (E_RNA) where: Base-Base interactions energy: -103.857 where: short stacking energy: -55.963 Base-Backbone interact. energy: -0.000 local terms energy: -62.590604 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -158.527385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.527385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.527385 (E_RNA) where: Base-Base interactions energy: -95.283 where: short stacking energy: -47.831 Base-Backbone interact. energy: 0.070 local terms energy: -63.315086 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -150.391180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.391180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.391180 (E_RNA) where: Base-Base interactions energy: -93.116 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.000 local terms energy: -57.274701 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -7.926 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -77.520844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.520844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.520844 (E_RNA) where: Base-Base interactions energy: -34.396 where: short stacking energy: -31.415 Base-Backbone interact. energy: 0.005 local terms energy: -43.128985 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -1.885 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -79.185496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.185496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.185496 (E_RNA) where: Base-Base interactions energy: -37.675 where: short stacking energy: -30.879 Base-Backbone interact. energy: 0.437 local terms energy: -41.946846 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -85.678575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.678575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.678575 (E_RNA) where: Base-Base interactions energy: -49.375 where: short stacking energy: -20.853 Base-Backbone interact. energy: -0.713 local terms energy: -35.590688 where: bonds (distance) C4'-P energy: -3.993 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -65.727651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.727651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.727651 (E_RNA) where: Base-Base interactions energy: -20.976 where: short stacking energy: -20.976 Base-Backbone interact. energy: -0.291 local terms energy: -44.459709 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -3.384 tors. eta vs tors. theta energy: 0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -70.879513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.879513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.879513 (E_RNA) where: Base-Base interactions energy: -20.500 where: short stacking energy: -18.020 Base-Backbone interact. energy: -0.159 local terms energy: -50.220247 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -2.439 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: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -176.394173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.394173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.394173 (E_RNA) where: Base-Base interactions energy: -106.090 where: short stacking energy: -48.665 Base-Backbone interact. energy: -0.504 local terms energy: -69.800425 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -175.806342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.806342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.806342 (E_RNA) where: Base-Base interactions energy: -105.625 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.054 local terms energy: -70.127905 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -15.882 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -171.434160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.434160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.434160 (E_RNA) where: Base-Base interactions energy: -110.855 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.121 local terms energy: -60.458329 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -8.738 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -146.027084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.027084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.027084 (E_RNA) where: Base-Base interactions energy: -89.222 where: short stacking energy: -48.139 Base-Backbone interact. energy: -0.672 local terms energy: -56.133025 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -152.854330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.854330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.854330 (E_RNA) where: Base-Base interactions energy: -95.129 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.087 local terms energy: -57.638549 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -89.643932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.643932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.643932 (E_RNA) where: Base-Base interactions energy: -41.162 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.133 local terms energy: -48.349104 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -78.895516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.895516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.895516 (E_RNA) where: Base-Base interactions energy: -38.055 where: short stacking energy: -22.707 Base-Backbone interact. energy: -0.564 local terms energy: -40.276146 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -5.501 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -68.692776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.692776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.692776 (E_RNA) where: Base-Base interactions energy: -33.447 where: short stacking energy: -26.358 Base-Backbone interact. energy: 1.738 local terms energy: -36.983255 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -88.049439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.049439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.049439 (E_RNA) where: Base-Base interactions energy: -38.143 where: short stacking energy: -38.143 Base-Backbone interact. energy: -0.075 local terms energy: -49.830948 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -7.082 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -79.380054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.380054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.380054 (E_RNA) where: Base-Base interactions energy: -32.384 where: short stacking energy: -9.555 Base-Backbone interact. energy: -0.499 local terms energy: -46.496656 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -187.617164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.617164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.617164 (E_RNA) where: Base-Base interactions energy: -119.675 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.096 local terms energy: -67.846143 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -166.896634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.896634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.896634 (E_RNA) where: Base-Base interactions energy: -111.124 where: short stacking energy: -46.844 Base-Backbone interact. energy: -0.617 local terms energy: -55.155585 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -149.157976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.157976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.157976 (E_RNA) where: Base-Base interactions energy: -91.892 where: short stacking energy: -47.658 Base-Backbone interact. energy: 0.449 local terms energy: -57.715267 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -7.568 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -157.363430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.363430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.363430 (E_RNA) where: Base-Base interactions energy: -100.592 where: short stacking energy: -54.016 Base-Backbone interact. energy: -0.012 local terms energy: -56.759629 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -9.780 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -91.479671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.479671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.479671 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -37.112 Base-Backbone interact. energy: -0.055 local terms energy: -54.312400 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -5.594 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -144.012508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.012508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.012508 (E_RNA) where: Base-Base interactions energy: -87.303 where: short stacking energy: -51.765 Base-Backbone interact. energy: -0.408 local terms energy: -56.302279 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -9.430 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -89.881711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.881711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.881711 (E_RNA) where: Base-Base interactions energy: -45.220 where: short stacking energy: -28.734 Base-Backbone interact. energy: -0.062 local terms energy: -44.599996 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -75.044431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.044431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.044431 (E_RNA) where: Base-Base interactions energy: -33.622 where: short stacking energy: -29.506 Base-Backbone interact. energy: -0.091 local terms energy: -41.331661 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -9.030 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -1.745 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -74.991994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.991994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.991994 (E_RNA) where: Base-Base interactions energy: -38.099 where: short stacking energy: -26.926 Base-Backbone interact. energy: 0.272 local terms energy: -37.164627 where: bonds (distance) C4'-P energy: -5.338 bonds (distance) P-C4' energy: -10.286 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -5.240 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -71.195620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.195620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.195620 (E_RNA) where: Base-Base interactions energy: -26.509 where: short stacking energy: -26.509 Base-Backbone interact. energy: 2.258 local terms energy: -46.945113 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -5.496 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -189.988145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.988145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.988145 (E_RNA) where: Base-Base interactions energy: -118.573 where: short stacking energy: -55.989 Base-Backbone interact. energy: -0.198 local terms energy: -71.216538 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -173.841871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.841871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.841871 (E_RNA) where: Base-Base interactions energy: -110.631 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.395 local terms energy: -62.815702 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -12.688 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -159.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.103250 (E_RNA) where: Base-Base interactions energy: -95.381 where: short stacking energy: -55.518 Base-Backbone interact. energy: -0.001 local terms energy: -63.721022 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -8.342 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -155.551759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.551759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.551759 (E_RNA) where: Base-Base interactions energy: -94.897 where: short stacking energy: -54.819 Base-Backbone interact. energy: -0.016 local terms energy: -60.639232 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -100.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.706840 (E_RNA) where: Base-Base interactions energy: -53.325 where: short stacking energy: -31.250 Base-Backbone interact. energy: 0.468 local terms energy: -47.850322 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -145.155372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.155372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.155372 (E_RNA) where: Base-Base interactions energy: -89.451 where: short stacking energy: -43.456 Base-Backbone interact. energy: -0.211 local terms energy: -55.493489 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -78.750792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.750792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.750792 (E_RNA) where: Base-Base interactions energy: -25.507 where: short stacking energy: -20.263 Base-Backbone interact. energy: -0.015 local terms energy: -53.229600 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -74.774407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.774407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.774407 (E_RNA) where: Base-Base interactions energy: -32.479 where: short stacking energy: -32.479 Base-Backbone interact. energy: -0.202 local terms energy: -42.092829 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -8.889 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -80.361572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.361572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.361572 (E_RNA) where: Base-Base interactions energy: -35.785 where: short stacking energy: -32.654 Base-Backbone interact. energy: -0.050 local terms energy: -44.526969 where: bonds (distance) C4'-P energy: -6.252 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -9.802 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -71.806050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.806050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.806050 (E_RNA) where: Base-Base interactions energy: -27.511 where: short stacking energy: -23.182 Base-Backbone interact. energy: -0.164 local terms energy: -44.130527 where: bonds (distance) C4'-P energy: -6.074 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -186.511346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.511346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.511346 (E_RNA) where: Base-Base interactions energy: -125.225 where: short stacking energy: -41.293 Base-Backbone interact. energy: -0.147 local terms energy: -61.139540 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -173.978243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.978243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.978243 (E_RNA) where: Base-Base interactions energy: -106.313 where: short stacking energy: -59.595 Base-Backbone interact. energy: -0.011 local terms energy: -67.653749 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -7.939 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -157.208475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.208475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.208475 (E_RNA) where: Base-Base interactions energy: -95.036 where: short stacking energy: -54.577 Base-Backbone interact. energy: -0.482 local terms energy: -61.690573 where: bonds (distance) C4'-P energy: -6.606 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -168.210350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.210350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.210350 (E_RNA) where: Base-Base interactions energy: -106.378 where: short stacking energy: -47.148 Base-Backbone interact. energy: -0.465 local terms energy: -61.367517 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -138.709005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.709005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.709005 (E_RNA) where: Base-Base interactions energy: -77.356 where: short stacking energy: -40.094 Base-Backbone interact. energy: -0.103 local terms energy: -61.250540 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -89.199008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.199008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.199008 (E_RNA) where: Base-Base interactions energy: -35.097 where: short stacking energy: -30.461 Base-Backbone interact. energy: -0.810 local terms energy: -53.291465 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -74.480452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.480452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.480452 (E_RNA) where: Base-Base interactions energy: -29.175 where: short stacking energy: -29.175 Base-Backbone interact. energy: 3.031 local terms energy: -48.336417 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -5.404 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -67.213899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.213899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.213899 (E_RNA) where: Base-Base interactions energy: -22.936 where: short stacking energy: -22.936 Base-Backbone interact. energy: -0.110 local terms energy: -44.167897 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -67.328820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.328820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.328820 (E_RNA) where: Base-Base interactions energy: -25.585 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.342 local terms energy: -41.401776 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -63.209689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.209689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.209689 (E_RNA) where: Base-Base interactions energy: -26.044 where: short stacking energy: -18.011 Base-Backbone interact. energy: 1.831 local terms energy: -38.996493 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: 0.499 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -179.903543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.903543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.903543 (E_RNA) where: Base-Base interactions energy: -127.354 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.105 local terms energy: -52.444964 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -9.672 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -8.824 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -178.170672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.170672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.170672 (E_RNA) where: Base-Base interactions energy: -115.969 where: short stacking energy: -52.850 Base-Backbone interact. energy: -1.266 local terms energy: -60.935416 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -173.495812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.495812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.495812 (E_RNA) where: Base-Base interactions energy: -118.038 where: short stacking energy: -50.499 Base-Backbone interact. energy: -0.174 local terms energy: -55.283754 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -15.495 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -160.299064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.299064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.299064 (E_RNA) where: Base-Base interactions energy: -102.514 where: short stacking energy: -50.652 Base-Backbone interact. energy: -0.268 local terms energy: -57.517301 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -13.757 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: 393 Temperature: 1.100000 Total energy: -138.299912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.299912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.299912 (E_RNA) where: Base-Base interactions energy: -81.307 where: short stacking energy: -32.962 Base-Backbone interact. energy: -0.044 local terms energy: -56.949602 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -96.057394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.057394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.057394 (E_RNA) where: Base-Base interactions energy: -41.081 where: short stacking energy: -23.336 Base-Backbone interact. energy: -0.252 local terms energy: -54.724894 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -82.428987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.428987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.428987 (E_RNA) where: Base-Base interactions energy: -33.905 where: short stacking energy: -31.275 Base-Backbone interact. energy: -0.532 local terms energy: -47.991722 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -8.036 flat angles P-C4'-P energy: -10.147 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -80.933196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.933196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.933196 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.011 local terms energy: -47.544481 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -73.754744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.754744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.754744 (E_RNA) where: Base-Base interactions energy: -42.529 where: short stacking energy: -17.941 Base-Backbone interact. energy: 0.585 local terms energy: -31.810170 where: bonds (distance) C4'-P energy: -8.390 bonds (distance) P-C4' energy: -8.537 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -9.940 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -70.902370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.902370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.902370 (E_RNA) where: Base-Base interactions energy: -39.451 where: short stacking energy: -27.341 Base-Backbone interact. energy: -0.066 local terms energy: -31.385147 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -5.453 flat angles P-C4'-P energy: -0.198 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -172.464621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.464621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.464621 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -63.736 Base-Backbone interact. energy: 1.829 local terms energy: -64.662731 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -16.079 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: 394 Temperature: 0.950000 Total energy: -181.655607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.655607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.655607 (E_RNA) where: Base-Base interactions energy: -123.383 where: short stacking energy: -56.826 Base-Backbone interact. energy: -0.059 local terms energy: -58.213057 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -179.991474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.991474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.991474 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.178 local terms energy: -61.799360 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -147.980245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.980245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.980245 (E_RNA) where: Base-Base interactions energy: -89.660 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.148 local terms energy: -58.171830 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -13.324 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: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -138.502984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.502984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.502984 (E_RNA) where: Base-Base interactions energy: -82.880 where: short stacking energy: -40.390 Base-Backbone interact. energy: -0.118 local terms energy: -55.504098 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -9.883 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -82.245540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.245540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.245540 (E_RNA) where: Base-Base interactions energy: -34.812 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.014 local terms energy: -47.419250 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -79.647159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.647159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.647159 (E_RNA) where: Base-Base interactions energy: -51.622 where: short stacking energy: -17.303 Base-Backbone interact. energy: -0.292 local terms energy: -27.732842 where: bonds (distance) C4'-P energy: -2.530 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: 3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -89.468416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.468416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.468416 (E_RNA) where: Base-Base interactions energy: -45.298 where: short stacking energy: -40.381 Base-Backbone interact. energy: -0.147 local terms energy: -44.023575 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -66.631005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.631005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.631005 (E_RNA) where: Base-Base interactions energy: -24.942 where: short stacking energy: -23.723 Base-Backbone interact. energy: -0.114 local terms energy: -41.575083 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -70.818541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.818541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.818541 (E_RNA) where: Base-Base interactions energy: -33.990 where: short stacking energy: -30.250 Base-Backbone interact. energy: 1.982 local terms energy: -38.810754 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -8.918 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -7.007 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -171.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.123129 (E_RNA) where: Base-Base interactions energy: -109.686 where: short stacking energy: -52.755 Base-Backbone interact. energy: -0.009 local terms energy: -61.427942 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -11.206 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -184.965870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.965870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.965870 (E_RNA) where: Base-Base interactions energy: -122.332 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.085 local terms energy: -62.549291 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -170.396306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.396306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.396306 (E_RNA) where: Base-Base interactions energy: -106.779 where: short stacking energy: -57.644 Base-Backbone interact. energy: -0.668 local terms energy: -62.949133 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -159.593399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.593399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.593399 (E_RNA) where: Base-Base interactions energy: -103.978 where: short stacking energy: -51.685 Base-Backbone interact. energy: -0.193 local terms energy: -55.421887 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -14.068 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -148.414731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.414731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.414731 (E_RNA) where: Base-Base interactions energy: -88.424 where: short stacking energy: -48.544 Base-Backbone interact. energy: -0.011 local terms energy: -59.979412 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -6.937 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -103.855154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.855154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.855154 (E_RNA) where: Base-Base interactions energy: -48.577 where: short stacking energy: -32.854 Base-Backbone interact. energy: 0.538 local terms energy: -55.816739 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -79.487183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.487183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.487183 (E_RNA) where: Base-Base interactions energy: -25.289 where: short stacking energy: -22.438 Base-Backbone interact. energy: -0.070 local terms energy: -54.128579 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -81.405507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.405507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.405507 (E_RNA) where: Base-Base interactions energy: -37.050 where: short stacking energy: -37.050 Base-Backbone interact. energy: -0.003 local terms energy: -44.352224 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -4.106 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -9.399 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -73.201527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.201527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.201527 (E_RNA) where: Base-Base interactions energy: -27.552 where: short stacking energy: -23.738 Base-Backbone interact. energy: -0.433 local terms energy: -45.216536 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -63.924880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.924880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.924880 (E_RNA) where: Base-Base interactions energy: -26.728 where: short stacking energy: -21.633 Base-Backbone interact. energy: -0.347 local terms energy: -36.849480 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -5.718 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -188.635654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.635654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.635654 (E_RNA) where: Base-Base interactions energy: -127.141 where: short stacking energy: -59.129 Base-Backbone interact. energy: -0.662 local terms energy: -60.833299 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -13.489 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -175.048409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.048409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.048409 (E_RNA) where: Base-Base interactions energy: -111.940 where: short stacking energy: -59.241 Base-Backbone interact. energy: -0.009 local terms energy: -63.099205 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -154.146570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.146570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.146570 (E_RNA) where: Base-Base interactions energy: -91.798 where: short stacking energy: -39.390 Base-Backbone interact. energy: -0.850 local terms energy: -61.498649 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -148.922868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.922868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.922868 (E_RNA) where: Base-Base interactions energy: -94.297 where: short stacking energy: -47.514 Base-Backbone interact. energy: -0.031 local terms energy: -54.594548 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -8.920 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -8.642 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: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -145.850026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.850026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.850026 (E_RNA) where: Base-Base interactions energy: -87.215 where: short stacking energy: -45.351 Base-Backbone interact. energy: 0.376 local terms energy: -59.010511 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -93.563962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.563962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.563962 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -44.799 Base-Backbone interact. energy: -0.052 local terms energy: -48.713266 where: bonds (distance) C4'-P energy: -5.492 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -10.475 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -83.528422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.528422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.528422 (E_RNA) where: Base-Base interactions energy: -33.604 where: short stacking energy: -30.641 Base-Backbone interact. energy: -0.144 local terms energy: -49.779838 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -9.873 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -75.592597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.592597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.592597 (E_RNA) where: Base-Base interactions energy: -35.346 where: short stacking energy: -34.983 Base-Backbone interact. energy: 0.851 local terms energy: -41.097707 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -9.185 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -7.527 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -67.852267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.852267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.852267 (E_RNA) where: Base-Base interactions energy: -26.339 where: short stacking energy: -23.886 Base-Backbone interact. energy: 1.118 local terms energy: -42.630908 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -3.715 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: 396 Temperature: 1.350000 Total energy: -66.583556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.583556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.583556 (E_RNA) where: Base-Base interactions energy: -26.387 where: short stacking energy: -22.276 Base-Backbone interact. energy: -0.068 local terms energy: -40.128486 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -8.819 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -2.860 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -181.951225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.951225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.951225 (E_RNA) where: Base-Base interactions energy: -123.941 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.588 local terms energy: -57.422577 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -172.158893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.158893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.158893 (E_RNA) where: Base-Base interactions energy: -107.411 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.003 local terms energy: -64.744894 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -7.196 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -158.006789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.006789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.006789 (E_RNA) where: Base-Base interactions energy: -99.381 where: short stacking energy: -55.491 Base-Backbone interact. energy: -0.106 local terms energy: -58.520109 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -148.512728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.512728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.512728 (E_RNA) where: Base-Base interactions energy: -92.638 where: short stacking energy: -39.011 Base-Backbone interact. energy: -0.379 local terms energy: -55.495365 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -137.310125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.310125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.310125 (E_RNA) where: Base-Base interactions energy: -87.326 where: short stacking energy: -35.912 Base-Backbone interact. energy: -2.334 local terms energy: -47.649344 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -90.527053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.527053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.527053 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -41.169 Base-Backbone interact. energy: -0.000 local terms energy: -44.786066 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -79.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.895359 (E_RNA) where: Base-Base interactions energy: -38.637 where: short stacking energy: -32.518 Base-Backbone interact. energy: -0.079 local terms energy: -41.179589 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -6.049 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -71.756375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.756375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.756375 (E_RNA) where: Base-Base interactions energy: -25.760 where: short stacking energy: -25.760 Base-Backbone interact. energy: -0.234 local terms energy: -45.762870 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -8.085 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -70.872988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.872988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.872988 (E_RNA) where: Base-Base interactions energy: -30.237 where: short stacking energy: -30.237 Base-Backbone interact. energy: -0.173 local terms energy: -40.463040 where: bonds (distance) C4'-P energy: -6.767 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -3.310 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -67.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.044012 (E_RNA) where: Base-Base interactions energy: -26.104 where: short stacking energy: -24.335 Base-Backbone interact. energy: -0.285 local terms energy: -40.654218 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -10.879 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -6.884 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -190.172837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.172837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.172837 (E_RNA) where: Base-Base interactions energy: -125.743 where: short stacking energy: -51.499 Base-Backbone interact. energy: 0.015 local terms energy: -64.445040 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -165.257671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.257671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.257671 (E_RNA) where: Base-Base interactions energy: -99.812 where: short stacking energy: -56.714 Base-Backbone interact. energy: 0.142 local terms energy: -65.587639 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -154.496158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.496158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.496158 (E_RNA) where: Base-Base interactions energy: -97.739 where: short stacking energy: -46.000 Base-Backbone interact. energy: -0.003 local terms energy: -56.754167 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -10.114 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -143.195444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.195444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.195444 (E_RNA) where: Base-Base interactions energy: -86.059 where: short stacking energy: -45.976 Base-Backbone interact. energy: -0.003 local terms energy: -57.132989 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -12.562 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -97.527865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.527865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.527865 (E_RNA) where: Base-Base interactions energy: -39.414 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.200 local terms energy: -57.913760 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -155.715864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.715864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.715864 (E_RNA) where: Base-Base interactions energy: -96.833 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.162 local terms energy: -58.721127 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -81.514644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.514644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.514644 (E_RNA) where: Base-Base interactions energy: -38.842 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.157 local terms energy: -42.515744 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -5.680 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -75.268385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.268385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.268385 (E_RNA) where: Base-Base interactions energy: -28.844 where: short stacking energy: -28.733 Base-Backbone interact. energy: -0.478 local terms energy: -45.946981 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -77.444937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.444937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.444937 (E_RNA) where: Base-Base interactions energy: -36.851 where: short stacking energy: -19.943 Base-Backbone interact. energy: -0.133 local terms energy: -40.461147 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: -1.361 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -76.246873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.246873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.246873 (E_RNA) where: Base-Base interactions energy: -32.049 where: short stacking energy: -32.049 Base-Backbone interact. energy: 0.834 local terms energy: -45.031754 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -10.314 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -187.859523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.859523 (E_RNA) where: Base-Base interactions energy: -125.337 where: short stacking energy: -48.682 Base-Backbone interact. energy: -1.031 local terms energy: -61.491697 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -11.969 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -155.123178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.123178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.123178 (E_RNA) where: Base-Base interactions energy: -96.547 where: short stacking energy: -53.904 Base-Backbone interact. energy: -0.180 local terms energy: -58.396073 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -11.872 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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -167.034094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.034094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.034094 (E_RNA) where: Base-Base interactions energy: -108.735 where: short stacking energy: -47.690 Base-Backbone interact. energy: -0.155 local terms energy: -58.143592 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -10.649 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -163.209778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.209778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.209778 (E_RNA) where: Base-Base interactions energy: -102.248 where: short stacking energy: -52.925 Base-Backbone interact. energy: -0.651 local terms energy: -60.310888 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -110.080389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080389 (E_RNA) where: Base-Base interactions energy: -53.638 where: short stacking energy: -40.286 Base-Backbone interact. energy: -0.157 local terms energy: -56.285456 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -85.597739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.597739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.597739 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.080 local terms energy: -50.236739 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -9.461 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -7.185 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: 399 Temperature: 1.200000 Total energy: -134.372644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.372644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.372644 (E_RNA) where: Base-Base interactions energy: -78.849 where: short stacking energy: -41.523 Base-Backbone interact. energy: -0.211 local terms energy: -55.312442 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -75.183455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.183455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.183455 (E_RNA) where: Base-Base interactions energy: -22.361 where: short stacking energy: -22.361 Base-Backbone interact. energy: -0.045 local terms energy: -52.778072 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -8.269 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: 399 Temperature: 1.300000 Total energy: -67.276047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.276047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.276047 (E_RNA) where: Base-Base interactions energy: -30.787 where: short stacking energy: -27.755 Base-Backbone interact. energy: -0.220 local terms energy: -36.269273 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -6.770 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -68.161384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.161384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.161384 (E_RNA) where: Base-Base interactions energy: -32.294 where: short stacking energy: -17.154 Base-Backbone interact. energy: 1.905 local terms energy: -37.772944 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -189.764085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.764085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.764085 (E_RNA) where: Base-Base interactions energy: -124.970 where: short stacking energy: -44.228 Base-Backbone interact. energy: 0.552 local terms energy: -65.345746 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -154.992787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.992787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.992787 (E_RNA) where: Base-Base interactions energy: -97.710 where: short stacking energy: -41.308 Base-Backbone interact. energy: -0.008 local terms energy: -57.274742 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -160.119623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.119623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.119623 (E_RNA) where: Base-Base interactions energy: -95.344 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.307 local terms energy: -64.468130 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -171.543186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.543186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.543186 (E_RNA) where: Base-Base interactions energy: -106.098 where: short stacking energy: -53.789 Base-Backbone interact. energy: 0.011 local terms energy: -65.455859 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -8.915 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -97.382655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.382655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.382655 (E_RNA) where: Base-Base interactions energy: -37.629 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.024 local terms energy: -59.729649 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -11.591 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -84.416988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.416988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.416988 (E_RNA) where: Base-Base interactions energy: -37.687 where: short stacking energy: -37.687 Base-Backbone interact. energy: -0.098 local terms energy: -46.632510 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -4.554 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -88.088448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.088448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.088448 (E_RNA) where: Base-Base interactions energy: -38.792 where: short stacking energy: -35.667 Base-Backbone interact. energy: -0.068 local terms energy: -49.229154 where: bonds (distance) C4'-P energy: -8.423 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -142.935147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.935147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.935147 (E_RNA) where: Base-Base interactions energy: -91.169 where: short stacking energy: -39.107 Base-Backbone interact. energy: -0.095 local terms energy: -51.670685 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -72.215396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.215396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.215396 (E_RNA) where: Base-Base interactions energy: -21.794 where: short stacking energy: -21.794 Base-Backbone interact. energy: 1.090 local terms energy: -51.511455 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -70.591794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.591794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.591794 (E_RNA) where: Base-Base interactions energy: -24.365 where: short stacking energy: -16.517 Base-Backbone interact. energy: 0.112 local terms energy: -46.339560 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.503 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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -191.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.726423 (E_RNA) where: Base-Base interactions energy: -128.518 where: short stacking energy: -52.698 Base-Backbone interact. energy: -0.110 local terms energy: -63.098749 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -161.158599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.158599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.158599 (E_RNA) where: Base-Base interactions energy: -99.085 where: short stacking energy: -46.884 Base-Backbone interact. energy: 0.438 local terms energy: -62.511333 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -9.565 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: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -161.926592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.926592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.926592 (E_RNA) where: Base-Base interactions energy: -98.434 where: short stacking energy: -50.434 Base-Backbone interact. energy: -0.039 local terms energy: -63.453429 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -12.591 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -108.242934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.242934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.242934 (E_RNA) where: Base-Base interactions energy: -57.155 where: short stacking energy: -39.769 Base-Backbone interact. energy: -0.030 local terms energy: -51.057514 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -5.524 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -151.316214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.316214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.316214 (E_RNA) where: Base-Base interactions energy: -96.665 where: short stacking energy: -50.537 Base-Backbone interact. energy: 0.398 local terms energy: -55.049167 where: bonds (distance) C4'-P energy: -7.512 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -90.904009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.904009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.904009 (E_RNA) where: Base-Base interactions energy: -36.608 where: short stacking energy: -35.521 Base-Backbone interact. energy: -0.023 local terms energy: -54.272750 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -85.237936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237936 (E_RNA) where: Base-Base interactions energy: -36.018 where: short stacking energy: -36.018 Base-Backbone interact. energy: -0.001 local terms energy: -49.219154 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -10.686 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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -131.734052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.734052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.734052 (E_RNA) where: Base-Base interactions energy: -82.159 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.008 local terms energy: -49.566754 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -9.566 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -63.330514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.330514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.330514 (E_RNA) where: Base-Base interactions energy: -23.060 where: short stacking energy: -21.810 Base-Backbone interact. energy: -0.031 local terms energy: -40.239835 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -79.409380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.409380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.409380 (E_RNA) where: Base-Base interactions energy: -34.598 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.356 local terms energy: -44.456212 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -186.811336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.811336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.811336 (E_RNA) where: Base-Base interactions energy: -122.877 where: short stacking energy: -52.617 Base-Backbone interact. energy: -0.115 local terms energy: -63.819636 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -7.577 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -165.519852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.519852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.519852 (E_RNA) where: Base-Base interactions energy: -107.731 where: short stacking energy: -46.121 Base-Backbone interact. energy: 0.373 local terms energy: -58.161080 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -160.407493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.407493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.407493 (E_RNA) where: Base-Base interactions energy: -97.258 where: short stacking energy: -47.410 Base-Backbone interact. energy: -0.207 local terms energy: -62.942821 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -100.822814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.822814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.822814 (E_RNA) where: Base-Base interactions energy: -47.645 where: short stacking energy: -47.645 Base-Backbone interact. energy: -0.090 local terms energy: -53.087933 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -155.072877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.072877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.072877 (E_RNA) where: Base-Base interactions energy: -89.497 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.039 local terms energy: -65.536251 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -96.867058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.867058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.867058 (E_RNA) where: Base-Base interactions energy: -40.400 where: short stacking energy: -38.872 Base-Backbone interact. energy: -0.009 local terms energy: -56.457864 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -9.068 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -10.897 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -148.908960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.908960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.908960 (E_RNA) where: Base-Base interactions energy: -91.991 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.030 local terms energy: -56.888825 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -73.204941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.204941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.204941 (E_RNA) where: Base-Base interactions energy: -27.756 where: short stacking energy: -27.756 Base-Backbone interact. energy: -0.036 local terms energy: -45.412277 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -5.985 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -84.607423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.607423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.607423 (E_RNA) where: Base-Base interactions energy: -34.452 where: short stacking energy: -34.452 Base-Backbone interact. energy: -0.183 local terms energy: -49.972963 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -64.943896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.943896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.943896 (E_RNA) where: Base-Base interactions energy: -16.538 where: short stacking energy: -14.278 Base-Backbone interact. energy: -0.027 local terms energy: -48.378793 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -197.020863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.020863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.020863 (E_RNA) where: Base-Base interactions energy: -132.454 where: short stacking energy: -59.827 Base-Backbone interact. energy: -0.259 local terms energy: -64.308249 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -172.858580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.858580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.858580 (E_RNA) where: Base-Base interactions energy: -100.789 where: short stacking energy: -54.665 Base-Backbone interact. energy: -0.116 local terms energy: -71.954224 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -11.496 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -163.377634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.377634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.377634 (E_RNA) where: Base-Base interactions energy: -108.753 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.117 local terms energy: -54.506958 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -7.527 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: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -164.184014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.184014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.184014 (E_RNA) where: Base-Base interactions energy: -101.687 where: short stacking energy: -48.166 Base-Backbone interact. energy: -0.006 local terms energy: -62.491386 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -8.606 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: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -119.657084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.657084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.657084 (E_RNA) where: Base-Base interactions energy: -58.899 where: short stacking energy: -34.124 Base-Backbone interact. energy: 0.069 local terms energy: -60.827160 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -145.984401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.984401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.984401 (E_RNA) where: Base-Base interactions energy: -89.483 where: short stacking energy: -48.948 Base-Backbone interact. energy: -0.097 local terms energy: -56.404217 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -72.559921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.559921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.559921 (E_RNA) where: Base-Base interactions energy: -20.884 where: short stacking energy: -19.232 Base-Backbone interact. energy: -0.503 local terms energy: -51.173193 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -77.222388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.222388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.222388 (E_RNA) where: Base-Base interactions energy: -26.334 where: short stacking energy: -26.334 Base-Backbone interact. energy: -0.098 local terms energy: -50.790754 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -9.959 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -76.905300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.905300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.905300 (E_RNA) where: Base-Base interactions energy: -38.562 where: short stacking energy: -28.167 Base-Backbone interact. energy: -1.212 local terms energy: -37.131030 where: bonds (distance) C4'-P energy: -4.869 bonds (distance) P-C4' energy: -8.093 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -7.506 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: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -75.963797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.963797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.963797 (E_RNA) where: Base-Base interactions energy: -26.254 where: short stacking energy: -26.254 Base-Backbone interact. energy: -0.049 local terms energy: -49.661231 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -190.015538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.015538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.015538 (E_RNA) where: Base-Base interactions energy: -133.272 where: short stacking energy: -52.564 Base-Backbone interact. energy: 0.510 local terms energy: -57.253315 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -7.225 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -167.699986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.699986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.699986 (E_RNA) where: Base-Base interactions energy: -107.690 where: short stacking energy: -53.641 Base-Backbone interact. energy: -0.237 local terms energy: -59.772299 where: bonds (distance) C4'-P energy: -5.901 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -166.170009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.170009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.170009 (E_RNA) where: Base-Base interactions energy: -105.025 where: short stacking energy: -49.425 Base-Backbone interact. energy: -0.522 local terms energy: -60.623476 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -8.971 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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -166.103048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.103048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.103048 (E_RNA) where: Base-Base interactions energy: -113.556 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.231 local terms energy: -52.315838 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -146.775067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.775067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.775067 (E_RNA) where: Base-Base interactions energy: -83.413 where: short stacking energy: -49.433 Base-Backbone interact. energy: -0.004 local terms energy: -63.359049 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -11.128 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: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -130.325329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.325329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.325329 (E_RNA) where: Base-Base interactions energy: -73.625 where: short stacking energy: -45.941 Base-Backbone interact. energy: -0.141 local terms energy: -56.559388 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -83.359896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.359896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.359896 (E_RNA) where: Base-Base interactions energy: -34.100 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.163 local terms energy: -49.096717 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -6.632 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -76.937786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.937786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.937786 (E_RNA) where: Base-Base interactions energy: -36.952 where: short stacking energy: -31.531 Base-Backbone interact. energy: 0.107 local terms energy: -40.092185 where: bonds (distance) C4'-P energy: -8.777 bonds (distance) P-C4' energy: -9.067 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -3.718 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -69.659569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.659569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.659569 (E_RNA) where: Base-Base interactions energy: -25.881 where: short stacking energy: -21.160 Base-Backbone interact. energy: -0.292 local terms energy: -43.486139 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -62.790003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.790003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.790003 (E_RNA) where: Base-Base interactions energy: -23.460 where: short stacking energy: -19.883 Base-Backbone interact. energy: -0.046 local terms energy: -39.284106 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -188.587828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.587828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.587828 (E_RNA) where: Base-Base interactions energy: -129.424 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.474 local terms energy: -58.690249 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -12.581 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: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -176.934109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.934109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.934109 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -54.675 Base-Backbone interact. energy: -0.007 local terms energy: -67.098111 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.448 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: 405 Temperature: 1.000000 Total energy: -165.132616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.132616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.132616 (E_RNA) where: Base-Base interactions energy: -98.796 where: short stacking energy: -59.220 Base-Backbone interact. energy: 0.293 local terms energy: -66.629998 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -8.928 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -156.836204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.836204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.836204 (E_RNA) where: Base-Base interactions energy: -92.739 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.247 local terms energy: -63.850058 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -155.264526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.264526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.264526 (E_RNA) where: Base-Base interactions energy: -102.979 where: short stacking energy: -36.123 Base-Backbone interact. energy: -0.371 local terms energy: -51.914579 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.545 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -88.690906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.690906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.690906 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -34.558 Base-Backbone interact. energy: 0.322 local terms energy: -50.198031 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -6.902 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -7.318 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -86.459280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.459280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.459280 (E_RNA) where: Base-Base interactions energy: -42.464 where: short stacking energy: -32.943 Base-Backbone interact. energy: -0.077 local terms energy: -43.917990 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -6.358 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -65.981487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.981487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.981487 (E_RNA) where: Base-Base interactions energy: -22.617 where: short stacking energy: -22.617 Base-Backbone interact. energy: -0.594 local terms energy: -42.770903 where: bonds (distance) C4'-P energy: -8.476 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -68.132906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.132906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.132906 (E_RNA) where: Base-Base interactions energy: -29.478 where: short stacking energy: -29.478 Base-Backbone interact. energy: -0.014 local terms energy: -38.641304 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -68.963293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.963293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.963293 (E_RNA) where: Base-Base interactions energy: -29.582 where: short stacking energy: -20.432 Base-Backbone interact. energy: -0.157 local terms energy: -39.224376 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -4.889 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -181.992575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.992575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.992575 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.002 local terms energy: -65.096798 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -188.819991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.819991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.819991 (E_RNA) where: Base-Base interactions energy: -122.655 where: short stacking energy: -53.471 Base-Backbone interact. energy: -0.138 local terms energy: -66.027027 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -158.875307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.875307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.875307 (E_RNA) where: Base-Base interactions energy: -98.414 where: short stacking energy: -58.260 Base-Backbone interact. energy: -0.142 local terms energy: -60.319161 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -13.626 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -150.682522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.682522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.682522 (E_RNA) where: Base-Base interactions energy: -100.841 where: short stacking energy: -39.044 Base-Backbone interact. energy: -0.747 local terms energy: -49.093831 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -8.507 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -157.503369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.503369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.503369 (E_RNA) where: Base-Base interactions energy: -96.635 where: short stacking energy: -53.625 Base-Backbone interact. energy: -0.175 local terms energy: -60.693297 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -80.009715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.009715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.009715 (E_RNA) where: Base-Base interactions energy: -31.128 where: short stacking energy: -31.128 Base-Backbone interact. energy: -0.426 local terms energy: -48.455398 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -77.008113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.008113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.008113 (E_RNA) where: Base-Base interactions energy: -34.758 where: short stacking energy: -32.023 Base-Backbone interact. energy: 0.276 local terms energy: -42.526086 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -10.106 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -6.610 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -68.979030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.979030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.979030 (E_RNA) where: Base-Base interactions energy: -24.506 where: short stacking energy: -17.488 Base-Backbone interact. energy: -0.170 local terms energy: -44.302943 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -81.768640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.768640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.768640 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -16.926 Base-Backbone interact. energy: -0.638 local terms energy: -45.336322 where: bonds (distance) C4'-P energy: -8.680 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -77.378526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.378526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.378526 (E_RNA) where: Base-Base interactions energy: -28.977 where: short stacking energy: -22.852 Base-Backbone interact. energy: -0.195 local terms energy: -48.206479 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -181.265840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.265840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.265840 (E_RNA) where: Base-Base interactions energy: -119.364 where: short stacking energy: -53.463 Base-Backbone interact. energy: -2.136 local terms energy: -59.765465 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -164.689303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.689303 (E_RNA) where: Base-Base interactions energy: -100.162 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.549 local terms energy: -63.978885 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -7.908 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -180.790060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.790060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.790060 (E_RNA) where: Base-Base interactions energy: -112.564 where: short stacking energy: -52.976 Base-Backbone interact. energy: -0.473 local terms energy: -67.752716 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -163.985516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.985516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.985516 (E_RNA) where: Base-Base interactions energy: -105.785 where: short stacking energy: -51.574 Base-Backbone interact. energy: 1.096 local terms energy: -59.296442 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -14.396 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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -144.266207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.266207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.266207 (E_RNA) where: Base-Base interactions energy: -94.934 where: short stacking energy: -35.684 Base-Backbone interact. energy: -0.071 local terms energy: -49.261232 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -80.817680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.817680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.817680 (E_RNA) where: Base-Base interactions energy: -33.846 where: short stacking energy: -12.816 Base-Backbone interact. energy: -0.130 local terms energy: -46.841116 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: 2.697 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: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -81.631151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.631151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.631151 (E_RNA) where: Base-Base interactions energy: -33.101 where: short stacking energy: -33.101 Base-Backbone interact. energy: -0.010 local terms energy: -48.520437 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -7.539 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -87.425325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.425325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.425325 (E_RNA) where: Base-Base interactions energy: -41.529 where: short stacking energy: -41.529 Base-Backbone interact. energy: 0.305 local terms energy: -46.201387 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -71.403971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.403971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.403971 (E_RNA) where: Base-Base interactions energy: -26.175 where: short stacking energy: -26.175 Base-Backbone interact. energy: -0.334 local terms energy: -44.895019 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -70.019150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.019150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.019150 (E_RNA) where: Base-Base interactions energy: -25.914 where: short stacking energy: -22.660 Base-Backbone interact. energy: -0.244 local terms energy: -43.861775 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -169.646220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.646220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.646220 (E_RNA) where: Base-Base interactions energy: -101.506 where: short stacking energy: -57.797 Base-Backbone interact. energy: -0.002 local terms energy: -68.138371 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -168.930522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.930522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.930522 (E_RNA) where: Base-Base interactions energy: -105.066 where: short stacking energy: -46.271 Base-Backbone interact. energy: -0.007 local terms energy: -63.856894 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -12.813 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -183.694151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.694151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.694151 (E_RNA) where: Base-Base interactions energy: -121.517 where: short stacking energy: -53.232 Base-Backbone interact. energy: -0.094 local terms energy: -62.082939 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -144.661304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.661304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.661304 (E_RNA) where: Base-Base interactions energy: -85.604 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.097 local terms energy: -58.960133 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -143.948240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.948240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.948240 (E_RNA) where: Base-Base interactions energy: -88.182 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.093 local terms energy: -55.673065 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -8.135 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -85.280796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.280796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.280796 (E_RNA) where: Base-Base interactions energy: -36.088 where: short stacking energy: -25.291 Base-Backbone interact. energy: -0.188 local terms energy: -49.004018 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -6.918 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: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -86.316313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.316313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.316313 (E_RNA) where: Base-Base interactions energy: -45.090 where: short stacking energy: -26.794 Base-Backbone interact. energy: -0.101 local terms energy: -41.125798 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -78.349404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.349404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.349404 (E_RNA) where: Base-Base interactions energy: -34.936 where: short stacking energy: -19.669 Base-Backbone interact. energy: -0.257 local terms energy: -43.156333 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -3.634 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -80.140012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.140012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.140012 (E_RNA) where: Base-Base interactions energy: -23.532 where: short stacking energy: -21.709 Base-Backbone interact. energy: -0.074 local terms energy: -56.534346 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -5.296 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -68.837632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.837632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.837632 (E_RNA) where: Base-Base interactions energy: -27.382 where: short stacking energy: -27.307 Base-Backbone interact. energy: -0.118 local terms energy: -41.337307 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -10.068 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -168.850200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.850200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.850200 (E_RNA) where: Base-Base interactions energy: -97.166 where: short stacking energy: -56.508 Base-Backbone interact. energy: -0.095 local terms energy: -71.588993 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -17.085 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -188.439371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.439371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.439371 (E_RNA) where: Base-Base interactions energy: -121.583 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.116 local terms energy: -66.740422 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -159.213398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.213398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.213398 (E_RNA) where: Base-Base interactions energy: -101.144 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.265 local terms energy: -57.804636 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -153.939996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.939996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.939996 (E_RNA) where: Base-Base interactions energy: -93.901 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.578 local terms energy: -59.461193 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -7.204 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -149.821624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.821624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.821624 (E_RNA) where: Base-Base interactions energy: -89.448 where: short stacking energy: -41.093 Base-Backbone interact. energy: -0.003 local terms energy: -60.370319 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -7.691 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -78.923556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.923556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.923556 (E_RNA) where: Base-Base interactions energy: -36.691 where: short stacking energy: -23.302 Base-Backbone interact. energy: -0.122 local terms energy: -42.110848 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -4.385 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -89.480130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.480130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.480130 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -34.524 Base-Backbone interact. energy: -0.033 local terms energy: -54.923063 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -11.268 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -80.229365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.229365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.229365 (E_RNA) where: Base-Base interactions energy: -41.972 where: short stacking energy: -26.009 Base-Backbone interact. energy: -0.143 local terms energy: -38.113476 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -3.480 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -66.130224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.130224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.130224 (E_RNA) where: Base-Base interactions energy: -22.259 where: short stacking energy: -22.259 Base-Backbone interact. energy: -0.241 local terms energy: -43.630352 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: 1.640 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: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -82.688134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.688134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.688134 (E_RNA) where: Base-Base interactions energy: -33.112 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.005 local terms energy: -49.571576 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -192.968667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.968667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.968667 (E_RNA) where: Base-Base interactions energy: -124.396 where: short stacking energy: -57.645 Base-Backbone interact. energy: -1.118 local terms energy: -67.453997 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -10.957 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -169.084006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.084006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.084006 (E_RNA) where: Base-Base interactions energy: -100.043 where: short stacking energy: -59.411 Base-Backbone interact. energy: -0.027 local terms energy: -69.013986 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -10.572 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -164.232823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.232823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.232823 (E_RNA) where: Base-Base interactions energy: -100.471 where: short stacking energy: -60.292 Base-Backbone interact. energy: -0.109 local terms energy: -63.653127 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -8.754 flat angles P-C4'-P energy: -11.693 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: 410 Temperature: 1.050000 Total energy: -171.234232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.234232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.234232 (E_RNA) where: Base-Base interactions energy: -108.276 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.041 local terms energy: -62.917055 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -160.174194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.174194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.174194 (E_RNA) where: Base-Base interactions energy: -98.537 where: short stacking energy: -35.670 Base-Backbone interact. energy: -0.914 local terms energy: -60.722833 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -16.141 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -78.627308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.627308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.627308 (E_RNA) where: Base-Base interactions energy: -29.530 where: short stacking energy: -29.530 Base-Backbone interact. energy: -0.067 local terms energy: -49.030773 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -82.787822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.787822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.787822 (E_RNA) where: Base-Base interactions energy: -33.217 where: short stacking energy: -33.217 Base-Backbone interact. energy: -0.064 local terms energy: -49.506979 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -4.475 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -79.716733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.716733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.716733 (E_RNA) where: Base-Base interactions energy: -34.225 where: short stacking energy: -31.946 Base-Backbone interact. energy: -0.215 local terms energy: -45.276513 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -4.124 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -64.528977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.528977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.528977 (E_RNA) where: Base-Base interactions energy: -18.652 where: short stacking energy: -18.261 Base-Backbone interact. energy: -0.276 local terms energy: -45.601687 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -72.752683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.752683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.752683 (E_RNA) where: Base-Base interactions energy: -25.364 where: short stacking energy: -25.364 Base-Backbone interact. energy: -0.529 local terms energy: -46.860068 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -188.350450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.350450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.350450 (E_RNA) where: Base-Base interactions energy: -120.104 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.047 local terms energy: -68.199482 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -13.994 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: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -173.710539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.710539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.710539 (E_RNA) where: Base-Base interactions energy: -109.644 where: short stacking energy: -64.372 Base-Backbone interact. energy: -0.049 local terms energy: -64.016928 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -164.687481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.687481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.687481 (E_RNA) where: Base-Base interactions energy: -98.888 where: short stacking energy: -55.005 Base-Backbone interact. energy: -0.014 local terms energy: -65.786093 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -8.304 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -164.925524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.925524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.925524 (E_RNA) where: Base-Base interactions energy: -99.842 where: short stacking energy: -55.573 Base-Backbone interact. energy: -0.001 local terms energy: -65.082503 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -159.603407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.603407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.603407 (E_RNA) where: Base-Base interactions energy: -100.606 where: short stacking energy: -53.873 Base-Backbone interact. energy: -0.050 local terms energy: -58.947071 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -78.214723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.214723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.214723 (E_RNA) where: Base-Base interactions energy: -32.461 where: short stacking energy: -32.461 Base-Backbone interact. energy: -0.140 local terms energy: -45.613893 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -5.681 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -78.229618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.229618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.229618 (E_RNA) where: Base-Base interactions energy: -28.668 where: short stacking energy: -19.727 Base-Backbone interact. energy: -0.340 local terms energy: -49.221119 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -72.392442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.392442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.392442 (E_RNA) where: Base-Base interactions energy: -28.597 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.086 local terms energy: -43.709664 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -6.751 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: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -71.713050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.713050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.713050 (E_RNA) where: Base-Base interactions energy: -21.851 where: short stacking energy: -21.190 Base-Backbone interact. energy: -0.051 local terms energy: -49.810568 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -76.126149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.126149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.126149 (E_RNA) where: Base-Base interactions energy: -28.362 where: short stacking energy: -28.362 Base-Backbone interact. energy: -0.031 local terms energy: -47.733350 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -173.772432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.772432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.772432 (E_RNA) where: Base-Base interactions energy: -106.383 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.168 local terms energy: -67.221241 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -188.793206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.793206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.793206 (E_RNA) where: Base-Base interactions energy: -128.751 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.247 local terms energy: -59.795595 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -158.536788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.536788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.536788 (E_RNA) where: Base-Base interactions energy: -95.741 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.000 local terms energy: -62.795893 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -152.515686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.515686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.515686 (E_RNA) where: Base-Base interactions energy: -92.617 where: short stacking energy: -52.327 Base-Backbone interact. energy: -0.015 local terms energy: -59.884433 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -13.537 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: 412 Temperature: 1.100000 Total energy: -160.082046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.082046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.082046 (E_RNA) where: Base-Base interactions energy: -98.356 where: short stacking energy: -44.241 Base-Backbone interact. energy: 0.646 local terms energy: -62.372659 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -12.038 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -92.201689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.201689 (E_RNA) where: Base-Base interactions energy: -40.799 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.005 local terms energy: -51.397695 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -6.315 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -85.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.928036 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -28.062 Base-Backbone interact. energy: -0.473 local terms energy: -48.061662 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -8.925 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -83.930168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.930168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.930168 (E_RNA) where: Base-Base interactions energy: -40.945 where: short stacking energy: -37.894 Base-Backbone interact. energy: -0.011 local terms energy: -42.974152 where: bonds (distance) C4'-P energy: -5.847 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -9.006 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -73.464637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.464637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.464637 (E_RNA) where: Base-Base interactions energy: -28.569 where: short stacking energy: -28.569 Base-Backbone interact. energy: -0.052 local terms energy: -44.843489 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -74.801101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.801101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.801101 (E_RNA) where: Base-Base interactions energy: -26.178 where: short stacking energy: -25.061 Base-Backbone interact. energy: -0.144 local terms energy: -48.479842 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -174.434152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.434152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.434152 (E_RNA) where: Base-Base interactions energy: -105.580 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.230 local terms energy: -68.624581 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -177.337967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.337967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.337967 (E_RNA) where: Base-Base interactions energy: -109.842 where: short stacking energy: -63.673 Base-Backbone interact. energy: -0.175 local terms energy: -67.321514 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -9.477 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -172.594766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.594766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.594766 (E_RNA) where: Base-Base interactions energy: -114.788 where: short stacking energy: -52.673 Base-Backbone interact. energy: -0.008 local terms energy: -57.799049 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -14.657 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -173.240369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.240369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.240369 (E_RNA) where: Base-Base interactions energy: -110.622 where: short stacking energy: -55.233 Base-Backbone interact. energy: -0.010 local terms energy: -62.608723 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -158.076009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.076009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076009 (E_RNA) where: Base-Base interactions energy: -97.755 where: short stacking energy: -56.058 Base-Backbone interact. energy: 0.224 local terms energy: -60.544872 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -92.627677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.627677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.627677 (E_RNA) where: Base-Base interactions energy: -43.277 where: short stacking energy: -34.796 Base-Backbone interact. energy: -0.006 local terms energy: -49.344478 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -10.347 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -9.763 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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -91.569720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.569720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.569720 (E_RNA) where: Base-Base interactions energy: -42.003 where: short stacking energy: -34.242 Base-Backbone interact. energy: -0.008 local terms energy: -49.558522 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -5.515 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: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -87.846676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.846676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.846676 (E_RNA) where: Base-Base interactions energy: -42.074 where: short stacking energy: -30.060 Base-Backbone interact. energy: -0.033 local terms energy: -45.739852 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -10.160 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -89.841503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.841503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.841503 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -38.327 Base-Backbone interact. energy: -0.045 local terms energy: -51.468999 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -79.682219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.682219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.682219 (E_RNA) where: Base-Base interactions energy: -33.170 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.016 local terms energy: -46.496780 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -181.536679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.536679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.536679 (E_RNA) where: Base-Base interactions energy: -120.287 where: short stacking energy: -62.351 Base-Backbone interact. energy: -0.180 local terms energy: -61.069675 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -169.389782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.389782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.389782 (E_RNA) where: Base-Base interactions energy: -103.836 where: short stacking energy: -61.506 Base-Backbone interact. energy: 0.055 local terms energy: -65.609315 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -166.997988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.997988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.997988 (E_RNA) where: Base-Base interactions energy: -102.001 where: short stacking energy: -57.113 Base-Backbone interact. energy: -0.002 local terms energy: -64.994590 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -178.829737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.829737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.829737 (E_RNA) where: Base-Base interactions energy: -114.362 where: short stacking energy: -57.485 Base-Backbone interact. energy: -0.003 local terms energy: -64.464771 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -151.939870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.939870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.939870 (E_RNA) where: Base-Base interactions energy: -87.492 where: short stacking energy: -42.653 Base-Backbone interact. energy: -0.007 local terms energy: -64.441234 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -78.687197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.687197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.687197 (E_RNA) where: Base-Base interactions energy: -31.277 where: short stacking energy: -31.277 Base-Backbone interact. energy: -0.121 local terms energy: -47.289686 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -107.169489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.169489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.169489 (E_RNA) where: Base-Base interactions energy: -56.726 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.041 local terms energy: -50.401900 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -10.381 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -83.801278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.801278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.801278 (E_RNA) where: Base-Base interactions energy: -35.390 where: short stacking energy: -34.282 Base-Backbone interact. energy: -0.008 local terms energy: -48.403261 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -67.719810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.719810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.719810 (E_RNA) where: Base-Base interactions energy: -18.565 where: short stacking energy: -17.456 Base-Backbone interact. energy: 0.888 local terms energy: -50.043331 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: 2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -73.212979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.212979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.212979 (E_RNA) where: Base-Base interactions energy: -29.160 where: short stacking energy: -24.918 Base-Backbone interact. energy: 0.324 local terms energy: -44.376215 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -7.036 flat angles P-C4'-P energy: -9.421 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -179.770606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.770606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.770606 (E_RNA) where: Base-Base interactions energy: -118.076 where: short stacking energy: -57.837 Base-Backbone interact. energy: 0.008 local terms energy: -61.703129 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -171.503734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.503734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.503734 (E_RNA) where: Base-Base interactions energy: -104.756 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.014 local terms energy: -66.733969 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.052 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -160.717846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.717846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.717846 (E_RNA) where: Base-Base interactions energy: -101.186 where: short stacking energy: -52.785 Base-Backbone interact. energy: -1.620 local terms energy: -57.911021 where: bonds (distance) C4'-P energy: -6.137 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -16.379 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -158.228828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.228828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.228828 (E_RNA) where: Base-Base interactions energy: -97.328 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.001 local terms energy: -60.899864 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -164.862084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.862084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.862084 (E_RNA) where: Base-Base interactions energy: -102.453 where: short stacking energy: -48.463 Base-Backbone interact. energy: -0.093 local terms energy: -62.315895 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -79.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.319857 (E_RNA) where: Base-Base interactions energy: -28.209 where: short stacking energy: -24.494 Base-Backbone interact. energy: -0.062 local terms energy: -51.049292 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -4.129 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -8.180 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -76.080098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.080098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.080098 (E_RNA) where: Base-Base interactions energy: -34.394 where: short stacking energy: -29.954 Base-Backbone interact. energy: -0.332 local terms energy: -41.353752 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -76.343688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.343688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.343688 (E_RNA) where: Base-Base interactions energy: -32.304 where: short stacking energy: -32.304 Base-Backbone interact. energy: -0.019 local terms energy: -44.020981 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -5.776 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -8.647 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -85.171985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.171985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.171985 (E_RNA) where: Base-Base interactions energy: -37.805 where: short stacking energy: -37.133 Base-Backbone interact. energy: -0.001 local terms energy: -47.365888 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -7.992 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -66.616448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.616448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.616448 (E_RNA) where: Base-Base interactions energy: -26.774 where: short stacking energy: -19.072 Base-Backbone interact. energy: 0.553 local terms energy: -40.395044 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -168.186580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.186580 (E_RNA) where: Base-Base interactions energy: -108.277 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.011 local terms energy: -59.898613 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -5.845 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: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -170.637700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.637700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.637700 (E_RNA) where: Base-Base interactions energy: -104.390 where: short stacking energy: -50.242 Base-Backbone interact. energy: -0.118 local terms energy: -66.130192 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -15.268 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -152.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.328111 (E_RNA) where: Base-Base interactions energy: -97.816 where: short stacking energy: -38.557 Base-Backbone interact. energy: -0.938 local terms energy: -53.574175 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -163.269709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.269709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.269709 (E_RNA) where: Base-Base interactions energy: -101.895 where: short stacking energy: -48.509 Base-Backbone interact. energy: -0.030 local terms energy: -61.344410 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -14.583 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -171.528659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.528659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.528659 (E_RNA) where: Base-Base interactions energy: -111.294 where: short stacking energy: -47.661 Base-Backbone interact. energy: -0.009 local terms energy: -60.225246 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -80.334187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.334187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.334187 (E_RNA) where: Base-Base interactions energy: -22.470 where: short stacking energy: -22.470 Base-Backbone interact. energy: -0.024 local terms energy: -57.840175 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -112.478743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.478743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.478743 (E_RNA) where: Base-Base interactions energy: -62.249 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.154 local terms energy: -50.075411 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -82.789397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.789397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.789397 (E_RNA) where: Base-Base interactions energy: -31.178 where: short stacking energy: -31.178 Base-Backbone interact. energy: -0.079 local terms energy: -51.532521 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -6.227 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -76.447448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.447448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.447448 (E_RNA) where: Base-Base interactions energy: -32.999 where: short stacking energy: -32.956 Base-Backbone interact. energy: -0.183 local terms energy: -43.266185 where: bonds (distance) C4'-P energy: -6.112 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -115.904681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.904681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.904681 (E_RNA) where: Base-Base interactions energy: -76.908 where: short stacking energy: -33.998 Base-Backbone interact. energy: -0.138 local terms energy: -38.857882 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -1.399 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -9.227 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -166.190843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.190843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.190843 (E_RNA) where: Base-Base interactions energy: -101.341 where: short stacking energy: -54.127 Base-Backbone interact. energy: -0.097 local terms energy: -64.752275 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -161.720322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.720322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.720322 (E_RNA) where: Base-Base interactions energy: -92.337 where: short stacking energy: -58.481 Base-Backbone interact. energy: 1.207 local terms energy: -70.589950 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -9.697 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -168.728671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.728671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.728671 (E_RNA) where: Base-Base interactions energy: -104.493 where: short stacking energy: -53.364 Base-Backbone interact. energy: -0.001 local terms energy: -64.234826 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -17.403 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -169.272658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.272658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.272658 (E_RNA) where: Base-Base interactions energy: -109.296 where: short stacking energy: -59.229 Base-Backbone interact. energy: -0.591 local terms energy: -59.386077 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -158.344699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.344699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.344699 (E_RNA) where: Base-Base interactions energy: -100.533 where: short stacking energy: -46.030 Base-Backbone interact. energy: 0.180 local terms energy: -57.991341 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -131.128212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.128212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.128212 (E_RNA) where: Base-Base interactions energy: -80.872 where: short stacking energy: -43.963 Base-Backbone interact. energy: -1.242 local terms energy: -49.013801 where: bonds (distance) C4'-P energy: -6.067 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -10.027 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -84.890575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.890575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.890575 (E_RNA) where: Base-Base interactions energy: -32.801 where: short stacking energy: -28.156 Base-Backbone interact. energy: 1.574 local terms energy: -53.663863 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -2.062 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -75.535216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.535216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.535216 (E_RNA) where: Base-Base interactions energy: -21.216 where: short stacking energy: -15.239 Base-Backbone interact. energy: -0.972 local terms energy: -53.347264 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -10.295 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -74.012048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.012048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.012048 (E_RNA) where: Base-Base interactions energy: -34.554 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.133 local terms energy: -39.324224 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -2.265 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -7.615 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -104.437805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.437805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.437805 (E_RNA) where: Base-Base interactions energy: -66.743 where: short stacking energy: -24.337 Base-Backbone interact. energy: -0.009 local terms energy: -37.685527 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -167.305973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.305973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.305973 (E_RNA) where: Base-Base interactions energy: -109.440 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.085 local terms energy: -57.781227 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -7.789 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -159.844450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.844450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.844450 (E_RNA) where: Base-Base interactions energy: -93.709 where: short stacking energy: -51.926 Base-Backbone interact. energy: -0.008 local terms energy: -66.127428 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -13.937 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -170.530735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.530735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.530735 (E_RNA) where: Base-Base interactions energy: -103.128 where: short stacking energy: -61.454 Base-Backbone interact. energy: -0.032 local terms energy: -67.371150 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -16.826 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -160.478767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.478767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.478767 (E_RNA) where: Base-Base interactions energy: -96.091 where: short stacking energy: -53.755 Base-Backbone interact. energy: -0.053 local terms energy: -64.334931 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -126.797730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.797730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.797730 (E_RNA) where: Base-Base interactions energy: -72.092 where: short stacking energy: -47.775 Base-Backbone interact. energy: -0.026 local terms energy: -54.679825 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -144.760005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.760005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.760005 (E_RNA) where: Base-Base interactions energy: -98.078 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.009 local terms energy: -46.672842 where: bonds (distance) C4'-P energy: -2.921 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -6.222 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -84.734572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.734572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.734572 (E_RNA) where: Base-Base interactions energy: -37.989 where: short stacking energy: -37.989 Base-Backbone interact. energy: -0.136 local terms energy: -46.610025 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -4.985 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -79.649724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.649724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.649724 (E_RNA) where: Base-Base interactions energy: -30.774 where: short stacking energy: -30.774 Base-Backbone interact. energy: -0.038 local terms energy: -48.836906 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -79.505278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.505278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.505278 (E_RNA) where: Base-Base interactions energy: -30.771 where: short stacking energy: -30.771 Base-Backbone interact. energy: -0.015 local terms energy: -48.719390 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -4.304 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: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -70.874854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.874854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.874854 (E_RNA) where: Base-Base interactions energy: -25.753 where: short stacking energy: -22.507 Base-Backbone interact. energy: -0.130 local terms energy: -44.990927 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -0.120 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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -170.662756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.662756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.662756 (E_RNA) where: Base-Base interactions energy: -100.241 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.048 local terms energy: -70.374180 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.440 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -177.876809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.876809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.876809 (E_RNA) where: Base-Base interactions energy: -111.896 where: short stacking energy: -64.495 Base-Backbone interact. energy: -1.328 local terms energy: -64.653242 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -17.266 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -158.735089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.735089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.735089 (E_RNA) where: Base-Base interactions energy: -99.268 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.482 local terms energy: -58.985197 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -169.755852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.755852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.755852 (E_RNA) where: Base-Base interactions energy: -117.608 where: short stacking energy: -51.985 Base-Backbone interact. energy: -0.114 local terms energy: -52.033803 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -132.412747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.412747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.412747 (E_RNA) where: Base-Base interactions energy: -70.548 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.011 local terms energy: -61.854264 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -12.227 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: 419 Temperature: 1.150000 Total energy: -142.763306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.763306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.763306 (E_RNA) where: Base-Base interactions energy: -87.319 where: short stacking energy: -42.783 Base-Backbone interact. energy: -0.454 local terms energy: -54.990124 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -87.899717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.899717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.899717 (E_RNA) where: Base-Base interactions energy: -37.165 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.102 local terms energy: -50.633167 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -76.996436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.996436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.996436 (E_RNA) where: Base-Base interactions energy: -30.299 where: short stacking energy: -16.594 Base-Backbone interact. energy: 0.679 local terms energy: -47.377026 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -73.509053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.509053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.509053 (E_RNA) where: Base-Base interactions energy: -25.489 where: short stacking energy: -25.489 Base-Backbone interact. energy: -0.058 local terms energy: -47.962299 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -76.454908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.454908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.454908 (E_RNA) where: Base-Base interactions energy: -30.380 where: short stacking energy: -26.460 Base-Backbone interact. energy: -0.060 local terms energy: -46.015319 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -4.143 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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -178.515789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.515789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.515789 (E_RNA) where: Base-Base interactions energy: -113.618 where: short stacking energy: -56.476 Base-Backbone interact. energy: -0.708 local terms energy: -64.189666 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -166.474611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.474611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.474611 (E_RNA) where: Base-Base interactions energy: -109.866 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.023 local terms energy: -56.586067 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -172.485032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.485032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.485032 (E_RNA) where: Base-Base interactions energy: -107.954 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.011 local terms energy: -64.519794 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -150.629860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.629860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.629860 (E_RNA) where: Base-Base interactions energy: -93.994 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.414 local terms energy: -56.221861 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -15.423 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -149.655743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.655743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.655743 (E_RNA) where: Base-Base interactions energy: -98.372 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.092 local terms energy: -51.190978 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -2.809 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -142.735506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.735506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.735506 (E_RNA) where: Base-Base interactions energy: -92.250 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.060 local terms energy: -50.425992 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -83.691476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.691476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.691476 (E_RNA) where: Base-Base interactions energy: -30.203 where: short stacking energy: -24.821 Base-Backbone interact. energy: 0.002 local terms energy: -53.490389 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -83.497869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.497869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.497869 (E_RNA) where: Base-Base interactions energy: -33.478 where: short stacking energy: -19.048 Base-Backbone interact. energy: -0.017 local terms energy: -50.003360 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -72.564963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.564963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.564963 (E_RNA) where: Base-Base interactions energy: -29.209 where: short stacking energy: -16.819 Base-Backbone interact. energy: -0.086 local terms energy: -43.269136 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -1.133 tors. eta vs tors. theta energy: -5.456 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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -67.029353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.029353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.029353 (E_RNA) where: Base-Base interactions energy: -27.950 where: short stacking energy: -17.622 Base-Backbone interact. energy: 2.801 local terms energy: -41.880986 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -178.334177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.334177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.334177 (E_RNA) where: Base-Base interactions energy: -111.047 where: short stacking energy: -55.550 Base-Backbone interact. energy: 0.726 local terms energy: -68.013162 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -17.922 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -191.356226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.356226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.356226 (E_RNA) where: Base-Base interactions energy: -129.913 where: short stacking energy: -53.442 Base-Backbone interact. energy: -0.231 local terms energy: -61.212448 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -13.058 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -159.316306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.316306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.316306 (E_RNA) where: Base-Base interactions energy: -99.794 where: short stacking energy: -45.997 Base-Backbone interact. energy: 1.398 local terms energy: -60.920226 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -155.852644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.852644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.852644 (E_RNA) where: Base-Base interactions energy: -100.021 where: short stacking energy: -44.322 Base-Backbone interact. energy: -0.158 local terms energy: -55.673347 where: bonds (distance) C4'-P energy: -7.155 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -171.380789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.380789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.380789 (E_RNA) where: Base-Base interactions energy: -102.313 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.004 local terms energy: -69.064311 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -9.975 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: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -97.154027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154027 (E_RNA) where: Base-Base interactions energy: -42.900 where: short stacking energy: -41.936 Base-Backbone interact. energy: -0.003 local terms energy: -54.250770 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -8.730 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: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -142.993091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.993091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.993091 (E_RNA) where: Base-Base interactions energy: -88.193 where: short stacking energy: -57.277 Base-Backbone interact. energy: -0.008 local terms energy: -54.791472 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -8.681 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -79.049274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.049274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.049274 (E_RNA) where: Base-Base interactions energy: -26.102 where: short stacking energy: -26.102 Base-Backbone interact. energy: -0.580 local terms energy: -52.367411 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -68.554135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.554135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.554135 (E_RNA) where: Base-Base interactions energy: -20.980 where: short stacking energy: -14.606 Base-Backbone interact. energy: -0.652 local terms energy: -46.921878 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: 1.545 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -70.154875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.154875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.154875 (E_RNA) where: Base-Base interactions energy: -28.582 where: short stacking energy: -28.582 Base-Backbone interact. energy: -0.022 local terms energy: -41.550812 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -194.495373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.495373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.495373 (E_RNA) where: Base-Base interactions energy: -128.177 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.373 local terms energy: -65.945326 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -15.660 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -184.181702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.181702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.181702 (E_RNA) where: Base-Base interactions energy: -116.648 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.088 local terms energy: -67.445622 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -9.268 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: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -146.595850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.595850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.595850 (E_RNA) where: Base-Base interactions energy: -89.298 where: short stacking energy: -35.635 Base-Backbone interact. energy: -0.015 local terms energy: -57.282629 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -161.056308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.056308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.056308 (E_RNA) where: Base-Base interactions energy: -96.945 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.190 local terms energy: -63.920333 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -10.381 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: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -152.089120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.089120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.089120 (E_RNA) where: Base-Base interactions energy: -98.157 where: short stacking energy: -45.748 Base-Backbone interact. energy: -0.013 local terms energy: -53.918292 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -95.849542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.849542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.849542 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -39.890 Base-Backbone interact. energy: -0.027 local terms energy: -55.932345 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -119.043670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.043670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.043670 (E_RNA) where: Base-Base interactions energy: -69.649 where: short stacking energy: -41.157 Base-Backbone interact. energy: -0.075 local terms energy: -49.319966 where: bonds (distance) C4'-P energy: -8.109 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -79.433208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.433208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.433208 (E_RNA) where: Base-Base interactions energy: -30.428 where: short stacking energy: -28.476 Base-Backbone interact. energy: -0.046 local terms energy: -48.959442 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -6.563 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: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -77.757270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.757270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.757270 (E_RNA) where: Base-Base interactions energy: -33.341 where: short stacking energy: -32.081 Base-Backbone interact. energy: -0.006 local terms energy: -44.410237 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -3.943 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: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -64.620345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.620345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.620345 (E_RNA) where: Base-Base interactions energy: -21.561 where: short stacking energy: -20.060 Base-Backbone interact. energy: -0.122 local terms energy: -42.936970 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -5.956 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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -193.277766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.277766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.277766 (E_RNA) where: Base-Base interactions energy: -131.979 where: short stacking energy: -56.884 Base-Backbone interact. energy: -0.323 local terms energy: -60.975589 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.955 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -180.174447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.174447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.174447 (E_RNA) where: Base-Base interactions energy: -115.248 where: short stacking energy: -60.999 Base-Backbone interact. energy: 1.110 local terms energy: -66.035677 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -153.825099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.825099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.825099 (E_RNA) where: Base-Base interactions energy: -90.358 where: short stacking energy: -47.409 Base-Backbone interact. energy: -0.100 local terms energy: -63.367469 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -146.831439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.831439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.831439 (E_RNA) where: Base-Base interactions energy: -89.908 where: short stacking energy: -48.599 Base-Backbone interact. energy: -1.409 local terms energy: -55.514812 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -160.726334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.726334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.726334 (E_RNA) where: Base-Base interactions energy: -96.850 where: short stacking energy: -46.361 Base-Backbone interact. energy: -0.000 local terms energy: -63.875960 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -14.795 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -87.797258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.797258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.797258 (E_RNA) where: Base-Base interactions energy: -30.164 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.214 local terms energy: -57.418737 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -9.064 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -85.845335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.845335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.845335 (E_RNA) where: Base-Base interactions energy: -50.391 where: short stacking energy: -21.821 Base-Backbone interact. energy: -0.222 local terms energy: -35.232104 where: bonds (distance) C4'-P energy: -7.735 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -78.767036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.767036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.767036 (E_RNA) where: Base-Base interactions energy: -38.885 where: short stacking energy: -35.375 Base-Backbone interact. energy: -0.100 local terms energy: -39.781932 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: 0.448 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -83.231406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.231406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.231406 (E_RNA) where: Base-Base interactions energy: -31.253 where: short stacking energy: -31.253 Base-Backbone interact. energy: -0.074 local terms energy: -51.904245 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -6.544 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -73.014605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.014605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.014605 (E_RNA) where: Base-Base interactions energy: -29.265 where: short stacking energy: -29.265 Base-Backbone interact. energy: -0.017 local terms energy: -43.732812 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -186.923213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.923213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.923213 (E_RNA) where: Base-Base interactions energy: -126.063 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.339 local terms energy: -60.521372 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -13.515 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -173.891526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.891526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.891526 (E_RNA) where: Base-Base interactions energy: -106.932 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.838 local terms energy: -66.122035 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -159.542867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.542867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.542867 (E_RNA) where: Base-Base interactions energy: -99.396 where: short stacking energy: -49.658 Base-Backbone interact. energy: -0.019 local terms energy: -60.127850 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -16.557 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -153.674610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.674610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.674610 (E_RNA) where: Base-Base interactions energy: -96.964 where: short stacking energy: -44.144 Base-Backbone interact. energy: 0.026 local terms energy: -56.737179 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -173.670955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.670955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.670955 (E_RNA) where: Base-Base interactions energy: -112.389 where: short stacking energy: -60.610 Base-Backbone interact. energy: 0.705 local terms energy: -61.987267 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -91.664517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.664517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.664517 (E_RNA) where: Base-Base interactions energy: -35.854 where: short stacking energy: -35.098 Base-Backbone interact. energy: -0.051 local terms energy: -55.759052 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -9.128 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -97.388487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.388487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.388487 (E_RNA) where: Base-Base interactions energy: -43.604 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.005 local terms energy: -53.779758 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -88.072705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.072705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.072705 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -42.018 Base-Backbone interact. energy: -0.118 local terms energy: -45.936536 where: bonds (distance) C4'-P energy: -5.773 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -13.932 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -74.452787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.452787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.452787 (E_RNA) where: Base-Base interactions energy: -28.592 where: short stacking energy: -25.363 Base-Backbone interact. energy: -0.082 local terms energy: -45.778606 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -6.872 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -77.199486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.199486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.199486 (E_RNA) where: Base-Base interactions energy: -29.246 where: short stacking energy: -29.246 Base-Backbone interact. energy: -0.008 local terms energy: -47.945214 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -6.113 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -196.862690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.862690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.862690 (E_RNA) where: Base-Base interactions energy: -132.820 where: short stacking energy: -58.673 Base-Backbone interact. energy: 0.306 local terms energy: -64.349531 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -162.972907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.972907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.972907 (E_RNA) where: Base-Base interactions energy: -105.367 where: short stacking energy: -52.845 Base-Backbone interact. energy: -0.065 local terms energy: -57.541194 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -146.858419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.858419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.858419 (E_RNA) where: Base-Base interactions energy: -89.795 where: short stacking energy: -46.378 Base-Backbone interact. energy: -0.140 local terms energy: -56.923411 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -170.402288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.402288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.402288 (E_RNA) where: Base-Base interactions energy: -98.886 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.033 local terms energy: -71.483682 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -11.781 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: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -155.702625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.702625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.702625 (E_RNA) where: Base-Base interactions energy: -92.246 where: short stacking energy: -47.796 Base-Backbone interact. energy: -0.003 local terms energy: -63.453951 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -82.764031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.764031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.764031 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -33.508 Base-Backbone interact. energy: -0.071 local terms energy: -47.852550 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -7.173 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -72.331369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.331369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.331369 (E_RNA) where: Base-Base interactions energy: -27.190 where: short stacking energy: -27.190 Base-Backbone interact. energy: -0.030 local terms energy: -45.112012 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -82.193213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.193213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.193213 (E_RNA) where: Base-Base interactions energy: -33.458 where: short stacking energy: -33.458 Base-Backbone interact. energy: 2.420 local terms energy: -51.155126 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -77.967491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.967491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.967491 (E_RNA) where: Base-Base interactions energy: -30.769 where: short stacking energy: -12.861 Base-Backbone interact. energy: -0.071 local terms energy: -47.127105 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -74.751951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.751951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.751951 (E_RNA) where: Base-Base interactions energy: -30.384 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.058 local terms energy: -44.309138 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -5.083 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: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -190.238684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.238684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.238684 (E_RNA) where: Base-Base interactions energy: -127.618 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.210 local terms energy: -62.410921 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -13.948 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -179.261500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.261500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.261500 (E_RNA) where: Base-Base interactions energy: -123.281 where: short stacking energy: -48.544 Base-Backbone interact. energy: -0.050 local terms energy: -55.930830 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -4.103 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -161.095306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.095306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.095306 (E_RNA) where: Base-Base interactions energy: -96.746 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.388 local terms energy: -63.961021 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -9.201 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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -171.600155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.600155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.600155 (E_RNA) where: Base-Base interactions energy: -107.240 where: short stacking energy: -55.435 Base-Backbone interact. energy: -0.065 local terms energy: -64.295651 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -154.433254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.433254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.433254 (E_RNA) where: Base-Base interactions energy: -96.629 where: short stacking energy: -40.799 Base-Backbone interact. energy: -0.385 local terms energy: -57.418733 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -86.277594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.277594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.277594 (E_RNA) where: Base-Base interactions energy: -33.508 where: short stacking energy: -33.508 Base-Backbone interact. energy: -0.093 local terms energy: -52.677046 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -85.716445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.716445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.716445 (E_RNA) where: Base-Base interactions energy: -47.917 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.135 local terms energy: -37.664138 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -8.291 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -2.260 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -75.506619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.506619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.506619 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -21.792 Base-Backbone interact. energy: 2.221 local terms energy: -44.782766 where: bonds (distance) C4'-P energy: -7.628 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -70.067414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.067414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.067414 (E_RNA) where: Base-Base interactions energy: -28.603 where: short stacking energy: -27.819 Base-Backbone interact. energy: -0.148 local terms energy: -41.316700 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -3.339 flat angles P-C4'-P energy: -8.976 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -62.497213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.497213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.497213 (E_RNA) where: Base-Base interactions energy: -32.851 where: short stacking energy: -29.792 Base-Backbone interact. energy: 0.299 local terms energy: -29.944626 where: bonds (distance) C4'-P energy: -7.391 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -4.278 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -190.015018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.015018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.015018 (E_RNA) where: Base-Base interactions energy: -125.465 where: short stacking energy: -59.460 Base-Backbone interact. energy: 0.776 local terms energy: -65.326112 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.740 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: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -155.440611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.440611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.440611 (E_RNA) where: Base-Base interactions energy: -93.333 where: short stacking energy: -45.090 Base-Backbone interact. energy: -0.573 local terms energy: -61.534589 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -9.975 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -167.381727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.381727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.381727 (E_RNA) where: Base-Base interactions energy: -98.688 where: short stacking energy: -44.833 Base-Backbone interact. energy: -1.485 local terms energy: -67.208089 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -148.864644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.864644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.864644 (E_RNA) where: Base-Base interactions energy: -86.576 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.236 local terms energy: -62.052000 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -14.299 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: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -165.241730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.241730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.241730 (E_RNA) where: Base-Base interactions energy: -101.839 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.016 local terms energy: -63.386456 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -126.154623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.154623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.154623 (E_RNA) where: Base-Base interactions energy: -75.416 where: short stacking energy: -48.675 Base-Backbone interact. energy: -0.101 local terms energy: -50.637919 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -83.681519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.681519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.681519 (E_RNA) where: Base-Base interactions energy: -42.510 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.241 local terms energy: -40.930484 where: bonds (distance) C4'-P energy: -8.841 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: -6.640 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -82.038237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.038237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.038237 (E_RNA) where: Base-Base interactions energy: -37.085 where: short stacking energy: -29.320 Base-Backbone interact. energy: -0.137 local terms energy: -44.816090 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -101.235956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.235956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.235956 (E_RNA) where: Base-Base interactions energy: -48.616 where: short stacking energy: -40.248 Base-Backbone interact. energy: -0.048 local terms energy: -52.571757 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -8.437 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -12.099 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: 427 Temperature: 1.350000 Total energy: -68.783827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.783827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.783827 (E_RNA) where: Base-Base interactions energy: -31.519 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.015 local terms energy: -37.250364 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -2.768 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -193.541523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.541523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.541523 (E_RNA) where: Base-Base interactions energy: -135.332 where: short stacking energy: -55.943 Base-Backbone interact. energy: 0.001 local terms energy: -58.211129 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -168.926076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.926076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.926076 (E_RNA) where: Base-Base interactions energy: -110.249 where: short stacking energy: -50.843 Base-Backbone interact. energy: -1.609 local terms energy: -57.067399 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -156.890336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.890336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.890336 (E_RNA) where: Base-Base interactions energy: -99.690 where: short stacking energy: -36.159 Base-Backbone interact. energy: -0.060 local terms energy: -57.140386 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -10.415 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -152.392074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.392074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.392074 (E_RNA) where: Base-Base interactions energy: -89.863 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.000 local terms energy: -62.529165 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -153.634781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.634781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.634781 (E_RNA) where: Base-Base interactions energy: -96.872 where: short stacking energy: -57.442 Base-Backbone interact. energy: -0.671 local terms energy: -56.091828 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -127.511721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.511721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.511721 (E_RNA) where: Base-Base interactions energy: -80.854 where: short stacking energy: -38.986 Base-Backbone interact. energy: -0.016 local terms energy: -46.641168 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -10.265 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -5.724 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -81.738545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.738545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.738545 (E_RNA) where: Base-Base interactions energy: -36.776 where: short stacking energy: -22.591 Base-Backbone interact. energy: -0.394 local terms energy: -44.568860 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -80.656155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.656155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.656155 (E_RNA) where: Base-Base interactions energy: -27.843 where: short stacking energy: -26.019 Base-Backbone interact. energy: -0.020 local terms energy: -52.792696 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -68.997259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.997259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.997259 (E_RNA) where: Base-Base interactions energy: -24.052 where: short stacking energy: -21.686 Base-Backbone interact. energy: 0.134 local terms energy: -45.079654 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -68.739618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.739618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.739618 (E_RNA) where: Base-Base interactions energy: -27.362 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.171 local terms energy: -41.207120 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -4.793 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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -188.661317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.661317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.661317 (E_RNA) where: Base-Base interactions energy: -122.883 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.502 local terms energy: -65.276029 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -174.133302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.133302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.133302 (E_RNA) where: Base-Base interactions energy: -112.587 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.001 local terms energy: -61.544889 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -153.203179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.203179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.203179 (E_RNA) where: Base-Base interactions energy: -90.033 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.002 local terms energy: -63.168042 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -162.720676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.720676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.720676 (E_RNA) where: Base-Base interactions energy: -102.248 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.001 local terms energy: -60.472207 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -149.016893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.016893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.016893 (E_RNA) where: Base-Base interactions energy: -89.631 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.013 local terms energy: -59.373104 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -10.037 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -142.060318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.060318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.060318 (E_RNA) where: Base-Base interactions energy: -82.910 where: short stacking energy: -43.994 Base-Backbone interact. energy: -0.016 local terms energy: -59.133909 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -10.454 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -81.469030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.469030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.469030 (E_RNA) where: Base-Base interactions energy: -33.266 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.409 local terms energy: -47.794600 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -72.228014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.228014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.228014 (E_RNA) where: Base-Base interactions energy: -25.964 where: short stacking energy: -21.579 Base-Backbone interact. energy: -0.444 local terms energy: -45.819985 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -74.365627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.365627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.365627 (E_RNA) where: Base-Base interactions energy: -29.663 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.052 local terms energy: -44.650056 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -69.489953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.489953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.489953 (E_RNA) where: Base-Base interactions energy: -24.093 where: short stacking energy: -24.093 Base-Backbone interact. energy: -0.005 local terms energy: -45.392176 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -196.342704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.342704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.342704 (E_RNA) where: Base-Base interactions energy: -131.615 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.363 local terms energy: -64.363886 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -8.346 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -179.796889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.796889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.796889 (E_RNA) where: Base-Base interactions energy: -109.196 where: short stacking energy: -62.486 Base-Backbone interact. energy: -0.001 local terms energy: -70.599539 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -153.516208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.516208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.516208 (E_RNA) where: Base-Base interactions energy: -95.357 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.033 local terms energy: -58.126398 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -7.133 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: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -149.811097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.811097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.811097 (E_RNA) where: Base-Base interactions energy: -92.163 where: short stacking energy: -49.596 Base-Backbone interact. energy: -0.330 local terms energy: -57.317718 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -8.753 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -152.201130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.201130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201130 (E_RNA) where: Base-Base interactions energy: -92.588 where: short stacking energy: -54.828 Base-Backbone interact. energy: 0.024 local terms energy: -59.637035 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -141.002339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.002339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.002339 (E_RNA) where: Base-Base interactions energy: -90.116 where: short stacking energy: -40.785 Base-Backbone interact. energy: -0.591 local terms energy: -50.295592 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -91.810015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.810015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.810015 (E_RNA) where: Base-Base interactions energy: -44.395 where: short stacking energy: -19.503 Base-Backbone interact. energy: -0.156 local terms energy: -47.259218 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -94.012393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.012393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.012393 (E_RNA) where: Base-Base interactions energy: -42.184 where: short stacking energy: -40.595 Base-Backbone interact. energy: -0.113 local terms energy: -51.714691 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -66.559319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.559319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.559319 (E_RNA) where: Base-Base interactions energy: -26.031 where: short stacking energy: -26.031 Base-Backbone interact. energy: -0.122 local terms energy: -40.406432 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -7.693 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -67.003998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.003998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.003998 (E_RNA) where: Base-Base interactions energy: -26.277 where: short stacking energy: -26.120 Base-Backbone interact. energy: -0.428 local terms energy: -40.298719 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -9.480 flat angles P-C4'-P energy: -7.009 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -189.820215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.820215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.820215 (E_RNA) where: Base-Base interactions energy: -129.396 where: short stacking energy: -56.866 Base-Backbone interact. energy: 0.327 local terms energy: -60.751253 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -183.753727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.753727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.753727 (E_RNA) where: Base-Base interactions energy: -115.679 where: short stacking energy: -55.619 Base-Backbone interact. energy: 0.056 local terms energy: -68.130354 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -157.399755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.399755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.399755 (E_RNA) where: Base-Base interactions energy: -98.193 where: short stacking energy: -50.517 Base-Backbone interact. energy: -0.009 local terms energy: -59.197863 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -3.914 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -146.794413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.794413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.794413 (E_RNA) where: Base-Base interactions energy: -86.781 where: short stacking energy: -43.700 Base-Backbone interact. energy: -0.051 local terms energy: -59.962232 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -12.477 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: 431 Temperature: 1.100000 Total energy: -161.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.255239 (E_RNA) where: Base-Base interactions energy: -99.905 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.106 local terms energy: -61.244193 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -10.766 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -9.119 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -146.340144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.340144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.340144 (E_RNA) where: Base-Base interactions energy: -98.639 where: short stacking energy: -45.563 Base-Backbone interact. energy: 0.684 local terms energy: -48.385691 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -75.737386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.737386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.737386 (E_RNA) where: Base-Base interactions energy: -34.997 where: short stacking energy: -25.937 Base-Backbone interact. energy: 0.130 local terms energy: -40.869909 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -63.682223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.682223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.682223 (E_RNA) where: Base-Base interactions energy: -23.164 where: short stacking energy: -19.152 Base-Backbone interact. energy: -0.307 local terms energy: -40.211317 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -68.102569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.102569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.102569 (E_RNA) where: Base-Base interactions energy: -35.881 where: short stacking energy: -19.916 Base-Backbone interact. energy: -0.187 local terms energy: -32.034202 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -4.781 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -57.844131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.844131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.844131 (E_RNA) where: Base-Base interactions energy: -14.872 where: short stacking energy: -14.872 Base-Backbone interact. energy: -0.240 local terms energy: -42.732106 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: 1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -186.938421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.938421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.938421 (E_RNA) where: Base-Base interactions energy: -113.823 where: short stacking energy: -64.622 Base-Backbone interact. energy: -1.115 local terms energy: -71.999588 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -185.719784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.719784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.719784 (E_RNA) where: Base-Base interactions energy: -121.823 where: short stacking energy: -56.914 Base-Backbone interact. energy: -0.091 local terms energy: -63.806026 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -10.275 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: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -154.447878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.447878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.447878 (E_RNA) where: Base-Base interactions energy: -89.324 where: short stacking energy: -49.598 Base-Backbone interact. energy: -0.657 local terms energy: -64.466829 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -157.303752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.303752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.303752 (E_RNA) where: Base-Base interactions energy: -97.073 where: short stacking energy: -58.260 Base-Backbone interact. energy: -0.001 local terms energy: -60.230139 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -144.332597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.332597 (E_RNA) where: Base-Base interactions energy: -89.393 where: short stacking energy: -40.902 Base-Backbone interact. energy: -0.013 local terms energy: -54.926725 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -142.183760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.183760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.183760 (E_RNA) where: Base-Base interactions energy: -87.847 where: short stacking energy: -39.618 Base-Backbone interact. energy: -0.175 local terms energy: -54.162184 where: bonds (distance) C4'-P energy: -5.632 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -79.027359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.027359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.027359 (E_RNA) where: Base-Base interactions energy: -29.153 where: short stacking energy: -29.153 Base-Backbone interact. energy: -0.007 local terms energy: -49.867705 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -76.473229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.473229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.473229 (E_RNA) where: Base-Base interactions energy: -28.842 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.216 local terms energy: -47.414954 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -70.635837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.635837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.635837 (E_RNA) where: Base-Base interactions energy: -25.158 where: short stacking energy: -21.418 Base-Backbone interact. energy: -0.032 local terms energy: -45.446345 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -61.806270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.806270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.806270 (E_RNA) where: Base-Base interactions energy: -20.275 where: short stacking energy: -20.275 Base-Backbone interact. energy: -0.017 local terms energy: -41.514059 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: 1.574 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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -184.966801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.966801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.966801 (E_RNA) where: Base-Base interactions energy: -120.597 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.001 local terms energy: -64.368670 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -186.094715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.094715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.094715 (E_RNA) where: Base-Base interactions energy: -125.024 where: short stacking energy: -52.519 Base-Backbone interact. energy: -0.875 local terms energy: -60.195579 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -154.540267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.540267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.540267 (E_RNA) where: Base-Base interactions energy: -89.930 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.029 local terms energy: -64.581896 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -159.923949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.923949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.923949 (E_RNA) where: Base-Base interactions energy: -99.037 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.005 local terms energy: -60.882365 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -13.807 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -155.403729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.403729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.403729 (E_RNA) where: Base-Base interactions energy: -97.954 where: short stacking energy: -56.399 Base-Backbone interact. energy: -0.007 local terms energy: -57.443504 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -139.924004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.924004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.924004 (E_RNA) where: Base-Base interactions energy: -90.732 where: short stacking energy: -35.995 Base-Backbone interact. energy: -0.231 local terms energy: -48.960786 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -70.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.088632 (E_RNA) where: Base-Base interactions energy: -27.200 where: short stacking energy: -27.200 Base-Backbone interact. energy: -0.024 local terms energy: -42.864865 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -5.865 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -72.407082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.407082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.407082 (E_RNA) where: Base-Base interactions energy: -25.146 where: short stacking energy: -18.964 Base-Backbone interact. energy: 1.359 local terms energy: -48.620184 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -90.959188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.959188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.959188 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -36.349 Base-Backbone interact. energy: -0.076 local terms energy: -54.533746 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -76.759579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.759579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.759579 (E_RNA) where: Base-Base interactions energy: -24.453 where: short stacking energy: -22.283 Base-Backbone interact. energy: 0.556 local terms energy: -52.863221 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -194.928964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.928964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.928964 (E_RNA) where: Base-Base interactions energy: -132.903 where: short stacking energy: -56.553 Base-Backbone interact. energy: 1.609 local terms energy: -63.635067 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -183.766801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.766801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.766801 (E_RNA) where: Base-Base interactions energy: -120.279 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.018 local terms energy: -63.469316 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -8.660 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -160.850897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.850897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.850897 (E_RNA) where: Base-Base interactions energy: -98.052 where: short stacking energy: -55.668 Base-Backbone interact. energy: -0.182 local terms energy: -62.616891 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -148.325552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.325552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.325552 (E_RNA) where: Base-Base interactions energy: -86.127 where: short stacking energy: -39.695 Base-Backbone interact. energy: -0.054 local terms energy: -62.145094 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -135.651713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.651713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.651713 (E_RNA) where: Base-Base interactions energy: -80.772 where: short stacking energy: -42.293 Base-Backbone interact. energy: -0.418 local terms energy: -54.461981 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -154.907414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.907414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.907414 (E_RNA) where: Base-Base interactions energy: -97.584 where: short stacking energy: -45.973 Base-Backbone interact. energy: -0.715 local terms energy: -56.608467 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -73.506746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.506746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.506746 (E_RNA) where: Base-Base interactions energy: -26.769 where: short stacking energy: -22.449 Base-Backbone interact. energy: -0.235 local terms energy: -46.503434 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -2.294 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -75.101699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.101699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.101699 (E_RNA) where: Base-Base interactions energy: -37.081 where: short stacking energy: -30.618 Base-Backbone interact. energy: -0.051 local terms energy: -37.969133 where: bonds (distance) C4'-P energy: -6.621 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -67.419601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.419601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.419601 (E_RNA) where: Base-Base interactions energy: -31.979 where: short stacking energy: -17.298 Base-Backbone interact. energy: 1.935 local terms energy: -37.376222 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -4.519 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -65.885327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.885327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.885327 (E_RNA) where: Base-Base interactions energy: -27.968 where: short stacking energy: -27.968 Base-Backbone interact. energy: -0.169 local terms energy: -37.748388 where: bonds (distance) C4'-P energy: -9.653 bonds (distance) P-C4' energy: -7.418 flat angles C4'-P-C4' energy: -9.444 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -183.289212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.289212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.289212 (E_RNA) where: Base-Base interactions energy: -119.267 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.151 local terms energy: -63.870943 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -16.515 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -176.446131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.446131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.446131 (E_RNA) where: Base-Base interactions energy: -113.661 where: short stacking energy: -60.348 Base-Backbone interact. energy: -0.000 local terms energy: -62.784780 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -18.551 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -155.468761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.468761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.468761 (E_RNA) where: Base-Base interactions energy: -99.383 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.010 local terms energy: -56.075262 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -146.503966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.503966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.503966 (E_RNA) where: Base-Base interactions energy: -90.695 where: short stacking energy: -36.549 Base-Backbone interact. energy: 0.599 local terms energy: -56.407733 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -133.444995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.444995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.444995 (E_RNA) where: Base-Base interactions energy: -71.329 where: short stacking energy: -36.875 Base-Backbone interact. energy: -0.113 local terms energy: -62.003575 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -150.416474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.416474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.416474 (E_RNA) where: Base-Base interactions energy: -87.552 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.099 local terms energy: -62.765386 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -84.529373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.529373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.529373 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.064 local terms energy: -51.672296 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -8.811 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -77.726917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.726917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.726917 (E_RNA) where: Base-Base interactions energy: -25.977 where: short stacking energy: -24.044 Base-Backbone interact. energy: 0.137 local terms energy: -51.887444 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -75.915745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.915745 (E_RNA) where: Base-Base interactions energy: -29.856 where: short stacking energy: -29.856 Base-Backbone interact. energy: -0.001 local terms energy: -46.058589 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -5.180 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -70.325896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.325896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.325896 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -22.748 Base-Backbone interact. energy: -0.660 local terms energy: -35.033682 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -3.608 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -171.213079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.213079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.213079 (E_RNA) where: Base-Base interactions energy: -118.576 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.010 local terms energy: -52.626874 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: 0.284 tors. eta vs tors. theta energy: -19.220 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: 436 Temperature: 0.950000 Total energy: -180.113105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.113105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.113105 (E_RNA) where: Base-Base interactions energy: -124.950 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.032 local terms energy: -55.130958 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -11.774 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: 436 Temperature: 1.000000 Total energy: -155.761514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.761514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.761514 (E_RNA) where: Base-Base interactions energy: -96.342 where: short stacking energy: -40.569 Base-Backbone interact. energy: -1.458 local terms energy: -57.961910 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -142.652560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.652560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.652560 (E_RNA) where: Base-Base interactions energy: -92.219 where: short stacking energy: -48.586 Base-Backbone interact. energy: -0.147 local terms energy: -50.285858 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -8.729 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -145.903297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.903297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.903297 (E_RNA) where: Base-Base interactions energy: -86.312 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.146 local terms energy: -59.444840 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -140.566887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.566887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.566887 (E_RNA) where: Base-Base interactions energy: -88.036 where: short stacking energy: -48.669 Base-Backbone interact. energy: -0.067 local terms energy: -52.463509 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -5.346 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -116.606139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.606139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.606139 (E_RNA) where: Base-Base interactions energy: -72.464 where: short stacking energy: -30.874 Base-Backbone interact. energy: -0.182 local terms energy: -43.959485 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -81.543759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.543759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.543759 (E_RNA) where: Base-Base interactions energy: -36.524 where: short stacking energy: -16.844 Base-Backbone interact. energy: -0.097 local terms energy: -44.922455 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -8.701 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -75.906577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.906577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.906577 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.185 local terms energy: -36.745248 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -10.318 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: 2.563 tors. eta vs tors. theta energy: -7.955 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -60.110995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.110995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.110995 (E_RNA) where: Base-Base interactions energy: -24.549 where: short stacking energy: -24.204 Base-Backbone interact. energy: 1.512 local terms energy: -37.073471 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -9.111 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -174.053223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.053223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.053223 (E_RNA) where: Base-Base interactions energy: -112.076 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.037 local terms energy: -61.940664 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -9.753 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -175.764221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.764221 (E_RNA) where: Base-Base interactions energy: -118.349 where: short stacking energy: -42.090 Base-Backbone interact. energy: 1.062 local terms energy: -58.477251 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -12.644 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -151.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.833861 (E_RNA) where: Base-Base interactions energy: -99.254 where: short stacking energy: -47.958 Base-Backbone interact. energy: 0.170 local terms energy: -52.749559 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -158.080816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.080816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.080816 (E_RNA) where: Base-Base interactions energy: -98.650 where: short stacking energy: -56.211 Base-Backbone interact. energy: -0.007 local terms energy: -59.423799 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -151.486457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.486457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.486457 (E_RNA) where: Base-Base interactions energy: -88.736 where: short stacking energy: -49.449 Base-Backbone interact. energy: -0.446 local terms energy: -62.304390 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -133.225603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.225603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.225603 (E_RNA) where: Base-Base interactions energy: -83.665 where: short stacking energy: -44.105 Base-Backbone interact. energy: -0.129 local terms energy: -49.431098 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -155.817617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.817617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.817617 (E_RNA) where: Base-Base interactions energy: -98.516 where: short stacking energy: -51.705 Base-Backbone interact. energy: -0.018 local terms energy: -57.283616 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -2.883 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -82.058229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.058229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.058229 (E_RNA) where: Base-Base interactions energy: -34.880 where: short stacking energy: -30.913 Base-Backbone interact. energy: 2.346 local terms energy: -49.523635 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -74.384963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.384963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.384963 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -30.659 Base-Backbone interact. energy: 0.220 local terms energy: -43.945939 where: bonds (distance) C4'-P energy: -9.054 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -83.361396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.361396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.361396 (E_RNA) where: Base-Base interactions energy: -40.563 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.003 local terms energy: -42.795070 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -181.114546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.114546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.114546 (E_RNA) where: Base-Base interactions energy: -122.729 where: short stacking energy: -37.007 Base-Backbone interact. energy: -0.624 local terms energy: -57.761511 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -8.824 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -174.259695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.259695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.259695 (E_RNA) where: Base-Base interactions energy: -112.138 where: short stacking energy: -53.635 Base-Backbone interact. energy: -0.036 local terms energy: -62.085819 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -15.798 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -157.736300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.736300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.736300 (E_RNA) where: Base-Base interactions energy: -91.702 where: short stacking energy: -54.358 Base-Backbone interact. energy: -0.007 local terms energy: -66.027872 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -10.893 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -159.134315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.134315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.134315 (E_RNA) where: Base-Base interactions energy: -94.778 where: short stacking energy: -41.841 Base-Backbone interact. energy: -0.170 local terms energy: -64.186967 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -8.575 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -146.208236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.208236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.208236 (E_RNA) where: Base-Base interactions energy: -94.850 where: short stacking energy: -47.749 Base-Backbone interact. energy: 0.018 local terms energy: -51.375639 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -136.574365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.574365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.574365 (E_RNA) where: Base-Base interactions energy: -86.664 where: short stacking energy: -33.823 Base-Backbone interact. energy: -0.230 local terms energy: -49.680239 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -137.293783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.293783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.293783 (E_RNA) where: Base-Base interactions energy: -87.839 where: short stacking energy: -35.024 Base-Backbone interact. energy: 0.035 local terms energy: -49.489108 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -8.021 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -80.439946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.439946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.439946 (E_RNA) where: Base-Base interactions energy: -25.189 where: short stacking energy: -25.189 Base-Backbone interact. energy: -0.113 local terms energy: -55.138527 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -73.304082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.304082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.304082 (E_RNA) where: Base-Base interactions energy: -30.710 where: short stacking energy: -26.925 Base-Backbone interact. energy: -0.052 local terms energy: -42.542327 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -6.740 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -69.223152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.223152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.223152 (E_RNA) where: Base-Base interactions energy: -20.344 where: short stacking energy: -19.880 Base-Backbone interact. energy: -0.010 local terms energy: -48.869435 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -180.167346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.167346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.167346 (E_RNA) where: Base-Base interactions energy: -120.108 where: short stacking energy: -49.276 Base-Backbone interact. energy: -0.005 local terms energy: -60.053465 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -167.472805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.472805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.472805 (E_RNA) where: Base-Base interactions energy: -106.108 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.498 local terms energy: -60.866569 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -7.510 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -151.877537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.877537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.877537 (E_RNA) where: Base-Base interactions energy: -90.162 where: short stacking energy: -48.343 Base-Backbone interact. energy: -0.001 local terms energy: -61.714946 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -149.674355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.674355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.674355 (E_RNA) where: Base-Base interactions energy: -93.457 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.125 local terms energy: -56.092322 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -12.545 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -147.758624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.758624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.758624 (E_RNA) where: Base-Base interactions energy: -88.782 where: short stacking energy: -43.683 Base-Backbone interact. energy: -0.018 local terms energy: -58.958872 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -8.332 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -156.536008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.536008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.536008 (E_RNA) where: Base-Base interactions energy: -98.147 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.262 local terms energy: -58.127719 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -138.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.834255 (E_RNA) where: Base-Base interactions energy: -84.219 where: short stacking energy: -34.800 Base-Backbone interact. energy: -0.172 local terms energy: -54.443460 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -74.172000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.172000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.172000 (E_RNA) where: Base-Base interactions energy: -40.410 where: short stacking energy: -27.659 Base-Backbone interact. energy: -0.251 local terms energy: -33.511556 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -0.941 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -78.270436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.270436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.270436 (E_RNA) where: Base-Base interactions energy: -37.446 where: short stacking energy: -32.611 Base-Backbone interact. energy: 0.356 local terms energy: -41.180399 where: bonds (distance) C4'-P energy: -6.548 bonds (distance) P-C4' energy: -7.658 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -63.112668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.112668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.112668 (E_RNA) where: Base-Base interactions energy: -18.411 where: short stacking energy: -18.411 Base-Backbone interact. energy: -0.100 local terms energy: -44.601458 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -191.568624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.568624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.568624 (E_RNA) where: Base-Base interactions energy: -127.900 where: short stacking energy: -56.973 Base-Backbone interact. energy: -0.327 local terms energy: -63.342482 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -158.367617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.367617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.367617 (E_RNA) where: Base-Base interactions energy: -101.021 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.008 local terms energy: -57.338666 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -9.165 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: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -155.458804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.458804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.458804 (E_RNA) where: Base-Base interactions energy: -94.323 where: short stacking energy: -43.882 Base-Backbone interact. energy: 3.387 local terms energy: -64.523121 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -11.898 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -144.566392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.566392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.566392 (E_RNA) where: Base-Base interactions energy: -88.233 where: short stacking energy: -49.539 Base-Backbone interact. energy: -0.051 local terms energy: -56.282252 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -150.822236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.822236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.822236 (E_RNA) where: Base-Base interactions energy: -93.436 where: short stacking energy: -52.411 Base-Backbone interact. energy: -0.010 local terms energy: -57.376379 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -9.849 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -8.536 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -160.750806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.750806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.750806 (E_RNA) where: Base-Base interactions energy: -107.856 where: short stacking energy: -33.904 Base-Backbone interact. energy: -0.309 local terms energy: -52.585911 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -137.391820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.391820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.391820 (E_RNA) where: Base-Base interactions energy: -92.992 where: short stacking energy: -36.396 Base-Backbone interact. energy: -0.377 local terms energy: -44.023680 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -8.266 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -85.743586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.743586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.743586 (E_RNA) where: Base-Base interactions energy: -37.126 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.002 local terms energy: -48.615474 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -68.601430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.601430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.601430 (E_RNA) where: Base-Base interactions energy: -29.620 where: short stacking energy: -29.620 Base-Backbone interact. energy: -0.027 local terms energy: -38.954135 where: bonds (distance) C4'-P energy: -2.592 bonds (distance) P-C4' energy: -9.701 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -10.951 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -63.443700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.443700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.443700 (E_RNA) where: Base-Base interactions energy: -21.112 where: short stacking energy: -20.390 Base-Backbone interact. energy: -0.114 local terms energy: -42.218101 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -192.340867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.340867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.340867 (E_RNA) where: Base-Base interactions energy: -129.509 where: short stacking energy: -49.517 Base-Backbone interact. energy: -0.163 local terms energy: -62.668659 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -5.552 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: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -162.488666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.488666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.488666 (E_RNA) where: Base-Base interactions energy: -102.995 where: short stacking energy: -43.817 Base-Backbone interact. energy: -0.992 local terms energy: -58.501603 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -9.970 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: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -153.874220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.874220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.874220 (E_RNA) where: Base-Base interactions energy: -95.298 where: short stacking energy: -48.805 Base-Backbone interact. energy: -0.704 local terms energy: -57.872200 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -151.569930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.569930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.569930 (E_RNA) where: Base-Base interactions energy: -90.940 where: short stacking energy: -49.024 Base-Backbone interact. energy: -0.170 local terms energy: -60.460591 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -7.324 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -164.056100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.056100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.056100 (E_RNA) where: Base-Base interactions energy: -92.722 where: short stacking energy: -52.894 Base-Backbone interact. energy: -0.190 local terms energy: -71.144142 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -16.346 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: 441 Temperature: 1.150000 Total energy: -152.497670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.497670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.497670 (E_RNA) where: Base-Base interactions energy: -93.203 where: short stacking energy: -44.856 Base-Backbone interact. energy: 0.015 local terms energy: -59.309519 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -11.396 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -150.131155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.131155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.131155 (E_RNA) where: Base-Base interactions energy: -90.846 where: short stacking energy: -50.432 Base-Backbone interact. energy: -0.045 local terms energy: -59.240264 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -80.002854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.002854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.002854 (E_RNA) where: Base-Base interactions energy: -35.910 where: short stacking energy: -35.910 Base-Backbone interact. energy: -0.086 local terms energy: -44.007645 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -80.713416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.713416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.713416 (E_RNA) where: Base-Base interactions energy: -38.643 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.004 local terms energy: -42.065880 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -71.109691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.109691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.109691 (E_RNA) where: Base-Base interactions energy: -27.165 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.077 local terms energy: -43.867534 where: bonds (distance) C4'-P energy: -5.474 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -174.335033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.335033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.335033 (E_RNA) where: Base-Base interactions energy: -110.251 where: short stacking energy: -57.519 Base-Backbone interact. energy: -0.100 local terms energy: -63.984206 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -15.290 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -186.911454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.911454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.911454 (E_RNA) where: Base-Base interactions energy: -124.477 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.327 local terms energy: -62.107685 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -11.911 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: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -164.228327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.228327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.228327 (E_RNA) where: Base-Base interactions energy: -104.433 where: short stacking energy: -56.843 Base-Backbone interact. energy: -0.184 local terms energy: -59.611966 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -155.785819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.785819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.785819 (E_RNA) where: Base-Base interactions energy: -98.544 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.001 local terms energy: -57.240957 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -6.192 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -168.201424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.201424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.201424 (E_RNA) where: Base-Base interactions energy: -110.928 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.124 local terms energy: -57.149069 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -4.696 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -134.596682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.596682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.596682 (E_RNA) where: Base-Base interactions energy: -79.084 where: short stacking energy: -37.466 Base-Backbone interact. energy: -0.002 local terms energy: -55.511414 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -122.760089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.760089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.760089 (E_RNA) where: Base-Base interactions energy: -76.512 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.001 local terms energy: -46.246887 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -1.071 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -73.215969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.215969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.215969 (E_RNA) where: Base-Base interactions energy: -28.387 where: short stacking energy: -25.176 Base-Backbone interact. energy: -0.506 local terms energy: -44.322489 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -7.772 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -66.115743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.115743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.115743 (E_RNA) where: Base-Base interactions energy: -21.851 where: short stacking energy: -21.851 Base-Backbone interact. energy: -0.021 local terms energy: -44.242831 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -1.690 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -74.164196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.164196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.164196 (E_RNA) where: Base-Base interactions energy: -32.203 where: short stacking energy: -31.823 Base-Backbone interact. energy: -0.183 local terms energy: -41.778537 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -7.224 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -167.153301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.153301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.153301 (E_RNA) where: Base-Base interactions energy: -101.705 where: short stacking energy: -53.062 Base-Backbone interact. energy: -0.001 local terms energy: -65.447317 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -9.635 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -189.422211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.422211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.422211 (E_RNA) where: Base-Base interactions energy: -130.041 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.268 local terms energy: -59.112888 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -3.776 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -167.665499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.665499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.665499 (E_RNA) where: Base-Base interactions energy: -107.913 where: short stacking energy: -54.545 Base-Backbone interact. energy: -0.040 local terms energy: -59.712517 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -159.576272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.576272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.576272 (E_RNA) where: Base-Base interactions energy: -92.195 where: short stacking energy: -43.158 Base-Backbone interact. energy: -0.202 local terms energy: -67.179187 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -13.816 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -160.171535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.171535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.171535 (E_RNA) where: Base-Base interactions energy: -98.395 where: short stacking energy: -47.073 Base-Backbone interact. energy: 0.108 local terms energy: -61.884947 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -134.930158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.930158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.930158 (E_RNA) where: Base-Base interactions energy: -76.092 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.303 local terms energy: -58.535859 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -97.073552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.073552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.073552 (E_RNA) where: Base-Base interactions energy: -48.916 where: short stacking energy: -38.551 Base-Backbone interact. energy: -0.012 local terms energy: -48.144905 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -6.733 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -84.385834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.385834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.385834 (E_RNA) where: Base-Base interactions energy: -29.041 where: short stacking energy: -29.041 Base-Backbone interact. energy: -0.001 local terms energy: -55.343873 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -73.006377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.006377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.006377 (E_RNA) where: Base-Base interactions energy: -24.115 where: short stacking energy: -19.730 Base-Backbone interact. energy: 0.688 local terms energy: -49.579636 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -7.286 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -75.286046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.286046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.286046 (E_RNA) where: Base-Base interactions energy: -24.166 where: short stacking energy: -24.166 Base-Backbone interact. energy: -0.048 local terms energy: -51.072339 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -8.810 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -187.141775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.141775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.141775 (E_RNA) where: Base-Base interactions energy: -128.989 where: short stacking energy: -55.056 Base-Backbone interact. energy: -0.764 local terms energy: -57.388983 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -187.423146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.423146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.423146 (E_RNA) where: Base-Base interactions energy: -125.527 where: short stacking energy: -62.067 Base-Backbone interact. energy: -0.001 local terms energy: -61.895130 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -148.933553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.933553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.933553 (E_RNA) where: Base-Base interactions energy: -97.384 where: short stacking energy: -34.563 Base-Backbone interact. energy: 0.106 local terms energy: -51.654605 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -6.875 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -150.648225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.648225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.648225 (E_RNA) where: Base-Base interactions energy: -91.043 where: short stacking energy: -45.622 Base-Backbone interact. energy: -0.242 local terms energy: -59.363169 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -7.226 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: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -143.286177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.286177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.286177 (E_RNA) where: Base-Base interactions energy: -85.250 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.028 local terms energy: -58.008015 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -143.045190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.045190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.045190 (E_RNA) where: Base-Base interactions energy: -91.017 where: short stacking energy: -51.239 Base-Backbone interact. energy: -0.151 local terms energy: -51.877304 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -89.374110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.374110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.374110 (E_RNA) where: Base-Base interactions energy: -41.089 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.110 local terms energy: -48.175074 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -77.585091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.585091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.585091 (E_RNA) where: Base-Base interactions energy: -35.001 where: short stacking energy: -35.001 Base-Backbone interact. energy: -0.074 local terms energy: -42.510980 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -5.113 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -75.168403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.168403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.168403 (E_RNA) where: Base-Base interactions energy: -25.227 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.211 local terms energy: -49.730107 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -63.508245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.508245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.508245 (E_RNA) where: Base-Base interactions energy: -23.225 where: short stacking energy: -21.930 Base-Backbone interact. energy: -0.158 local terms energy: -40.124921 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -184.500850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.500850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.500850 (E_RNA) where: Base-Base interactions energy: -118.690 where: short stacking energy: -53.283 Base-Backbone interact. energy: -0.621 local terms energy: -65.189689 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -163.927780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.927780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.927780 (E_RNA) where: Base-Base interactions energy: -99.621 where: short stacking energy: -49.963 Base-Backbone interact. energy: -0.021 local terms energy: -64.286039 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -153.173216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.173216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.173216 (E_RNA) where: Base-Base interactions energy: -90.183 where: short stacking energy: -45.589 Base-Backbone interact. energy: -0.044 local terms energy: -62.946447 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -155.644084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.644084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.644084 (E_RNA) where: Base-Base interactions energy: -97.168 where: short stacking energy: -56.620 Base-Backbone interact. energy: -0.002 local terms energy: -58.474018 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -145.139867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.139867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.139867 (E_RNA) where: Base-Base interactions energy: -86.236 where: short stacking energy: -48.142 Base-Backbone interact. energy: -0.589 local terms energy: -58.315146 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -8.618 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -139.645527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.645527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.645527 (E_RNA) where: Base-Base interactions energy: -86.789 where: short stacking energy: -52.536 Base-Backbone interact. energy: -0.004 local terms energy: -52.852053 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -8.607 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -12.565 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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -81.543238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.543238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.543238 (E_RNA) where: Base-Base interactions energy: -33.078 where: short stacking energy: -33.078 Base-Backbone interact. energy: -0.028 local terms energy: -48.437204 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -6.922 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -81.478702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.478702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.478702 (E_RNA) where: Base-Base interactions energy: -32.406 where: short stacking energy: -32.406 Base-Backbone interact. energy: -0.260 local terms energy: -48.812530 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -73.750884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.750884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.750884 (E_RNA) where: Base-Base interactions energy: -22.063 where: short stacking energy: -22.063 Base-Backbone interact. energy: -0.127 local terms energy: -51.561175 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -68.928370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.928370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.928370 (E_RNA) where: Base-Base interactions energy: -29.751 where: short stacking energy: -29.064 Base-Backbone interact. energy: -0.266 local terms energy: -38.911209 where: bonds (distance) C4'-P energy: -5.876 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -6.490 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -164.889053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.889053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.889053 (E_RNA) where: Base-Base interactions energy: -95.906 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.000 local terms energy: -68.983399 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -173.665735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.665735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.665735 (E_RNA) where: Base-Base interactions energy: -106.141 where: short stacking energy: -53.839 Base-Backbone interact. energy: -2.663 local terms energy: -64.861236 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -166.783984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.783984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.783984 (E_RNA) where: Base-Base interactions energy: -102.488 where: short stacking energy: -60.828 Base-Backbone interact. energy: -0.003 local terms energy: -64.293447 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -14.905 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -152.648097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.648097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.648097 (E_RNA) where: Base-Base interactions energy: -90.478 where: short stacking energy: -51.760 Base-Backbone interact. energy: -0.033 local terms energy: -62.137144 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -152.996650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.996650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.996650 (E_RNA) where: Base-Base interactions energy: -87.439 where: short stacking energy: -49.570 Base-Backbone interact. energy: -0.035 local terms energy: -65.522561 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -11.608 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: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -131.894659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.894659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.894659 (E_RNA) where: Base-Base interactions energy: -78.185 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.103 local terms energy: -53.606823 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -86.855192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.855192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.855192 (E_RNA) where: Base-Base interactions energy: -31.448 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.035 local terms energy: -55.372132 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -7.749 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: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -71.528954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.528954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.528954 (E_RNA) where: Base-Base interactions energy: -27.524 where: short stacking energy: -21.107 Base-Backbone interact. energy: -0.159 local terms energy: -43.846189 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -74.130760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.130760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.130760 (E_RNA) where: Base-Base interactions energy: -32.358 where: short stacking energy: -31.171 Base-Backbone interact. energy: -0.104 local terms energy: -41.668943 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -8.463 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -82.507843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.507843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.507843 (E_RNA) where: Base-Base interactions energy: -33.214 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.007 local terms energy: -49.286805 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -10.278 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -158.233509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.233509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.233509 (E_RNA) where: Base-Base interactions energy: -100.017 where: short stacking energy: -53.086 Base-Backbone interact. energy: -0.004 local terms energy: -58.212183 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -177.508225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.508225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.508225 (E_RNA) where: Base-Base interactions energy: -110.611 where: short stacking energy: -49.641 Base-Backbone interact. energy: -0.399 local terms energy: -66.498193 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -175.597098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.597098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.597098 (E_RNA) where: Base-Base interactions energy: -108.396 where: short stacking energy: -59.316 Base-Backbone interact. energy: -1.003 local terms energy: -66.198302 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -18.266 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -153.512673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.512673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.512673 (E_RNA) where: Base-Base interactions energy: -97.932 where: short stacking energy: -47.364 Base-Backbone interact. energy: 0.036 local terms energy: -55.616709 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -4.982 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: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -148.795824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.795824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.795824 (E_RNA) where: Base-Base interactions energy: -87.587 where: short stacking energy: -38.855 Base-Backbone interact. energy: 0.484 local terms energy: -61.693056 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -167.181571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.181571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.181571 (E_RNA) where: Base-Base interactions energy: -97.801 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.007 local terms energy: -69.373832 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -14.097 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: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -85.508204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.508204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.508204 (E_RNA) where: Base-Base interactions energy: -35.543 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.112 local terms energy: -49.853407 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -89.304953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.304953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.304953 (E_RNA) where: Base-Base interactions energy: -41.074 where: short stacking energy: -37.330 Base-Backbone interact. energy: -0.400 local terms energy: -47.830619 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -82.422656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.422656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.422656 (E_RNA) where: Base-Base interactions energy: -31.818 where: short stacking energy: -28.482 Base-Backbone interact. energy: -0.000 local terms energy: -50.604841 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -6.969 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -74.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.869363 (E_RNA) where: Base-Base interactions energy: -32.158 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.079 local terms energy: -42.632445 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -7.680 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -7.883 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -183.538549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.538549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.538549 (E_RNA) where: Base-Base interactions energy: -114.721 where: short stacking energy: -53.536 Base-Backbone interact. energy: -0.427 local terms energy: -68.391004 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -13.514 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -142.065539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.065539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.065539 (E_RNA) where: Base-Base interactions energy: -86.150 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.157 local terms energy: -55.757885 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -156.841281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.841281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.841281 (E_RNA) where: Base-Base interactions energy: -95.850 where: short stacking energy: -43.898 Base-Backbone interact. energy: -1.088 local terms energy: -59.902909 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -166.752939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.752939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.752939 (E_RNA) where: Base-Base interactions energy: -96.224 where: short stacking energy: -50.122 Base-Backbone interact. energy: -0.001 local terms energy: -70.527758 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -16.894 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -144.922052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.922052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.922052 (E_RNA) where: Base-Base interactions energy: -84.255 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.281 local terms energy: -60.385468 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -15.159 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -133.601015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.601015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.601015 (E_RNA) where: Base-Base interactions energy: -76.933 where: short stacking energy: -34.336 Base-Backbone interact. energy: -0.056 local terms energy: -56.611728 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -69.524352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.524352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.524352 (E_RNA) where: Base-Base interactions energy: -23.805 where: short stacking energy: -18.500 Base-Backbone interact. energy: -0.315 local terms energy: -45.404555 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -10.062 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -83.356132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.356132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.356132 (E_RNA) where: Base-Base interactions energy: -40.337 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.041 local terms energy: -42.977591 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -8.810 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -2.546 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -75.178301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.178301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.178301 (E_RNA) where: Base-Base interactions energy: -21.928 where: short stacking energy: -21.928 Base-Backbone interact. energy: 0.580 local terms energy: -53.830677 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -6.619 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -70.530197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.530197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.530197 (E_RNA) where: Base-Base interactions energy: -29.936 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.081 local terms energy: -40.513114 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -184.321517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.321517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321517 (E_RNA) where: Base-Base interactions energy: -119.881 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.109 local terms energy: -64.331835 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -176.403493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.403493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.403493 (E_RNA) where: Base-Base interactions energy: -113.856 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.011 local terms energy: -62.536223 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -152.498172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.498172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.498172 (E_RNA) where: Base-Base interactions energy: -89.755 where: short stacking energy: -48.641 Base-Backbone interact. energy: -0.384 local terms energy: -62.358789 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -154.222188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.222188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.222188 (E_RNA) where: Base-Base interactions energy: -88.926 where: short stacking energy: -47.585 Base-Backbone interact. energy: -0.210 local terms energy: -65.086025 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -162.949359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.949359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.949359 (E_RNA) where: Base-Base interactions energy: -108.221 where: short stacking energy: -37.316 Base-Backbone interact. energy: -0.047 local terms energy: -54.680866 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -9.086 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -96.926415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.926415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.926415 (E_RNA) where: Base-Base interactions energy: -45.291 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.007 local terms energy: -51.628343 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -131.628535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.628535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.628535 (E_RNA) where: Base-Base interactions energy: -81.831 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.173 local terms energy: -49.624659 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -4.419 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: 449 Temperature: 1.250000 Total energy: -90.552786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.552786 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -29.652 Base-Backbone interact. energy: 0.040 local terms energy: -48.215394 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -3.441 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -67.198507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.198507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.198507 (E_RNA) where: Base-Base interactions energy: -25.651 where: short stacking energy: -25.651 Base-Backbone interact. energy: -0.115 local terms energy: -41.432409 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -7.032 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -72.966371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.966371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.966371 (E_RNA) where: Base-Base interactions energy: -22.489 where: short stacking energy: -22.489 Base-Backbone interact. energy: -0.005 local terms energy: -50.471759 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -179.480034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.480034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.480034 (E_RNA) where: Base-Base interactions energy: -126.458 where: short stacking energy: -51.491 Base-Backbone interact. energy: -0.559 local terms energy: -52.463165 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -6.203 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -171.458391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.458391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.458391 (E_RNA) where: Base-Base interactions energy: -108.329 where: short stacking energy: -43.360 Base-Backbone interact. energy: 0.263 local terms energy: -63.392724 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -170.740235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.740235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.740235 (E_RNA) where: Base-Base interactions energy: -108.108 where: short stacking energy: -54.827 Base-Backbone interact. energy: -0.077 local terms energy: -62.555103 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -14.586 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -149.216857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.216857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.216857 (E_RNA) where: Base-Base interactions energy: -88.324 where: short stacking energy: -45.430 Base-Backbone interact. energy: -0.578 local terms energy: -60.314329 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -12.315 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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -164.776745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.776745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.776745 (E_RNA) where: Base-Base interactions energy: -106.940 where: short stacking energy: -48.860 Base-Backbone interact. energy: -0.090 local terms energy: -57.746509 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -79.242109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.242109 (E_RNA) where: Base-Base interactions energy: -36.061 where: short stacking energy: -20.183 Base-Backbone interact. energy: -0.248 local terms energy: -42.933628 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -8.994 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -132.571385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.571385 (E_RNA) where: Base-Base interactions energy: -88.721 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.038 local terms energy: -43.812130 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -9.210 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -76.464768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.464768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.464768 (E_RNA) where: Base-Base interactions energy: -32.667 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.341 local terms energy: -43.455874 where: bonds (distance) C4'-P energy: -7.048 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -2.790 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: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -69.589978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.589978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.589978 (E_RNA) where: Base-Base interactions energy: -23.690 where: short stacking energy: -21.266 Base-Backbone interact. energy: 0.401 local terms energy: -46.301266 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -9.189 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -70.277998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.277998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.277998 (E_RNA) where: Base-Base interactions energy: -26.150 where: short stacking energy: -15.141 Base-Backbone interact. energy: -0.099 local terms energy: -44.028920 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -176.824998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.824998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.824998 (E_RNA) where: Base-Base interactions energy: -122.028 where: short stacking energy: -49.194 Base-Backbone interact. energy: -0.294 local terms energy: -54.502281 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -6.482 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -163.824428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.824428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.824428 (E_RNA) where: Base-Base interactions energy: -96.693 where: short stacking energy: -49.573 Base-Backbone interact. energy: -0.114 local terms energy: -67.017220 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -15.068 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: 451 Temperature: 1.000000 Total energy: -155.031292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.031292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.031292 (E_RNA) where: Base-Base interactions energy: -103.334 where: short stacking energy: -38.386 Base-Backbone interact. energy: -0.121 local terms energy: -51.576580 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -8.792 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -159.464778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.464778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.464778 (E_RNA) where: Base-Base interactions energy: -93.921 where: short stacking energy: -51.517 Base-Backbone interact. energy: -1.051 local terms energy: -64.492900 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -9.453 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -169.327141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.327141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.327141 (E_RNA) where: Base-Base interactions energy: -104.985 where: short stacking energy: -59.071 Base-Backbone interact. energy: -0.109 local terms energy: -64.234098 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -141.466161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.466161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.466161 (E_RNA) where: Base-Base interactions energy: -84.213 where: short stacking energy: -44.250 Base-Backbone interact. energy: -0.055 local terms energy: -57.198275 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -9.207 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -90.766688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.766688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.766688 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.017 local terms energy: -53.851331 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -5.967 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -82.389274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.389274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.389274 (E_RNA) where: Base-Base interactions energy: -33.183 where: short stacking energy: -30.068 Base-Backbone interact. energy: -0.254 local terms energy: -48.952571 where: bonds (distance) C4'-P energy: -6.667 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -3.507 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: 451 Temperature: 1.300000 Total energy: -69.168935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.168935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.168935 (E_RNA) where: Base-Base interactions energy: -27.614 where: short stacking energy: -23.401 Base-Backbone interact. energy: -0.042 local terms energy: -41.512321 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -5.986 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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -66.406167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.406167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.406167 (E_RNA) where: Base-Base interactions energy: -21.161 where: short stacking energy: -14.312 Base-Backbone interact. energy: -0.704 local terms energy: -44.540879 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -171.668665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.668665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.668665 (E_RNA) where: Base-Base interactions energy: -112.551 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.153 local terms energy: -58.964731 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -163.544536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.544536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.544536 (E_RNA) where: Base-Base interactions energy: -105.610 where: short stacking energy: -51.820 Base-Backbone interact. energy: 0.215 local terms energy: -58.150373 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -164.745976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.745976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.745976 (E_RNA) where: Base-Base interactions energy: -108.159 where: short stacking energy: -54.699 Base-Backbone interact. energy: -0.007 local terms energy: -56.580062 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -166.254020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.254020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.254020 (E_RNA) where: Base-Base interactions energy: -103.456 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.010 local terms energy: -62.788214 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -18.438 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -157.953648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.953648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.953648 (E_RNA) where: Base-Base interactions energy: -99.947 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.091 local terms energy: -57.915281 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -144.808433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.808433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.808433 (E_RNA) where: Base-Base interactions energy: -89.839 where: short stacking energy: -47.870 Base-Backbone interact. energy: 0.125 local terms energy: -55.095333 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -11.031 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: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -77.749511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.749511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.749511 (E_RNA) where: Base-Base interactions energy: -37.474 where: short stacking energy: -34.057 Base-Backbone interact. energy: -2.142 local terms energy: -38.132879 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -2.229 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -80.142349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.142349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.142349 (E_RNA) where: Base-Base interactions energy: -38.126 where: short stacking energy: -34.886 Base-Backbone interact. energy: -0.114 local terms energy: -41.901970 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.416 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -72.580978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.580978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.580978 (E_RNA) where: Base-Base interactions energy: -34.664 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.135 local terms energy: -37.781478 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -10.370 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: 1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -65.949573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.949573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.949573 (E_RNA) where: Base-Base interactions energy: -25.031 where: short stacking energy: -15.079 Base-Backbone interact. energy: 0.172 local terms energy: -41.090958 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -9.286 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -175.472441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.472441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.472441 (E_RNA) where: Base-Base interactions energy: -115.942 where: short stacking energy: -37.678 Base-Backbone interact. energy: -0.630 local terms energy: -58.900464 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -10.762 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -165.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.404043 (E_RNA) where: Base-Base interactions energy: -99.380 where: short stacking energy: -58.503 Base-Backbone interact. energy: -0.027 local terms energy: -65.997180 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -10.524 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -164.738233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.738233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.738233 (E_RNA) where: Base-Base interactions energy: -106.001 where: short stacking energy: -51.785 Base-Backbone interact. energy: 1.905 local terms energy: -60.642665 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -145.775902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.775902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.775902 (E_RNA) where: Base-Base interactions energy: -88.513 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.757 local terms energy: -56.505532 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -155.255118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.255118 (E_RNA) where: Base-Base interactions energy: -96.468 where: short stacking energy: -52.929 Base-Backbone interact. energy: -0.004 local terms energy: -58.783418 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -140.747910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.747910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.747910 (E_RNA) where: Base-Base interactions energy: -81.072 where: short stacking energy: -39.683 Base-Backbone interact. energy: -0.102 local terms energy: -59.573956 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -77.037961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.037961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.037961 (E_RNA) where: Base-Base interactions energy: -33.442 where: short stacking energy: -29.745 Base-Backbone interact. energy: -0.019 local terms energy: -43.576910 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -1.801 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -64.675873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.675873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.675873 (E_RNA) where: Base-Base interactions energy: -16.702 where: short stacking energy: -16.702 Base-Backbone interact. energy: -0.176 local terms energy: -47.798016 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: 1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -66.798291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.798291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.798291 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -16.728 Base-Backbone interact. energy: -0.595 local terms energy: -34.407580 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -3.277 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -66.656568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.656568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.656568 (E_RNA) where: Base-Base interactions energy: -22.779 where: short stacking energy: -18.164 Base-Backbone interact. energy: -0.008 local terms energy: -43.870009 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -5.731 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -173.926843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.926843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.926843 (E_RNA) where: Base-Base interactions energy: -109.511 where: short stacking energy: -51.775 Base-Backbone interact. energy: -0.003 local terms energy: -64.412799 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -171.895888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.895888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.895888 (E_RNA) where: Base-Base interactions energy: -118.177 where: short stacking energy: -39.088 Base-Backbone interact. energy: -0.719 local terms energy: -52.999872 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -164.666174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.666174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.666174 (E_RNA) where: Base-Base interactions energy: -103.366 where: short stacking energy: -46.028 Base-Backbone interact. energy: -0.015 local terms energy: -61.286104 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -156.981207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.981207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.981207 (E_RNA) where: Base-Base interactions energy: -98.316 where: short stacking energy: -44.064 Base-Backbone interact. energy: -0.428 local terms energy: -58.237570 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -142.183092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.183092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.183092 (E_RNA) where: Base-Base interactions energy: -82.890 where: short stacking energy: -38.498 Base-Backbone interact. energy: -0.117 local terms energy: -59.175848 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -131.105630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.105630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.105630 (E_RNA) where: Base-Base interactions energy: -76.273 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.286 local terms energy: -54.546561 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -10.927 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: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -79.876607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.876607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.876607 (E_RNA) where: Base-Base interactions energy: -32.218 where: short stacking energy: -26.446 Base-Backbone interact. energy: 0.225 local terms energy: -47.883637 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -9.920 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -79.168101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.168101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.168101 (E_RNA) where: Base-Base interactions energy: -34.076 where: short stacking energy: -27.834 Base-Backbone interact. energy: -0.174 local terms energy: -44.917386 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -4.977 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -67.172210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.172210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.172210 (E_RNA) where: Base-Base interactions energy: -20.560 where: short stacking energy: -20.112 Base-Backbone interact. energy: -0.845 local terms energy: -45.767396 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -74.669026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.669026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.669026 (E_RNA) where: Base-Base interactions energy: -26.436 where: short stacking energy: -19.231 Base-Backbone interact. energy: -0.144 local terms energy: -48.088755 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -169.090423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.090423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.090423 (E_RNA) where: Base-Base interactions energy: -105.384 where: short stacking energy: -62.611 Base-Backbone interact. energy: -0.003 local terms energy: -63.703325 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -17.359 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: 455 Temperature: 0.950000 Total energy: -182.834778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.834778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.834778 (E_RNA) where: Base-Base interactions energy: -116.684 where: short stacking energy: -61.338 Base-Backbone interact. energy: -0.061 local terms energy: -66.089762 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -169.764223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.764223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.764223 (E_RNA) where: Base-Base interactions energy: -110.682 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.036 local terms energy: -59.046550 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -144.111626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.111626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.111626 (E_RNA) where: Base-Base interactions energy: -90.319 where: short stacking energy: -46.870 Base-Backbone interact. energy: 0.223 local terms energy: -54.015352 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -141.369390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.369390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.369390 (E_RNA) where: Base-Base interactions energy: -84.585 where: short stacking energy: -43.047 Base-Backbone interact. energy: -0.094 local terms energy: -56.690155 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -137.978319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.978319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.978319 (E_RNA) where: Base-Base interactions energy: -83.634 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.178 local terms energy: -54.166970 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -8.180 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: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -82.096007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.096007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.096007 (E_RNA) where: Base-Base interactions energy: -27.959 where: short stacking energy: -22.739 Base-Backbone interact. energy: -0.089 local terms energy: -54.047886 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -10.703 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -77.012991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.012991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.012991 (E_RNA) where: Base-Base interactions energy: -35.121 where: short stacking energy: -35.121 Base-Backbone interact. energy: -0.175 local terms energy: -41.716821 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -4.946 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -79.842645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.842645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.842645 (E_RNA) where: Base-Base interactions energy: -35.066 where: short stacking energy: -34.527 Base-Backbone interact. energy: -0.002 local terms energy: -44.774146 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -73.464754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.464754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.464754 (E_RNA) where: Base-Base interactions energy: -26.098 where: short stacking energy: -26.098 Base-Backbone interact. energy: -0.001 local terms energy: -47.366465 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -3.290 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -180.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.641109 (E_RNA) where: Base-Base interactions energy: -111.089 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.001 local terms energy: -69.551135 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -180.261964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.261964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.261964 (E_RNA) where: Base-Base interactions energy: -113.065 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.001 local terms energy: -67.196481 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -9.631 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -164.028923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.028923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.028923 (E_RNA) where: Base-Base interactions energy: -103.698 where: short stacking energy: -43.058 Base-Backbone interact. energy: -0.058 local terms energy: -60.273634 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -143.364884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.364884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.364884 (E_RNA) where: Base-Base interactions energy: -87.975 where: short stacking energy: -27.116 Base-Backbone interact. energy: -0.044 local terms energy: -55.345831 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -145.280167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.280167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.280167 (E_RNA) where: Base-Base interactions energy: -83.544 where: short stacking energy: -42.076 Base-Backbone interact. energy: -0.109 local terms energy: -61.626807 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -14.508 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: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -149.786184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.786184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.786184 (E_RNA) where: Base-Base interactions energy: -95.532 where: short stacking energy: -47.060 Base-Backbone interact. energy: -0.021 local terms energy: -54.233440 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -1.894 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -78.870888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.870888 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.262 local terms energy: -43.125341 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -9.445 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -9.024 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -75.734511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.734511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.734511 (E_RNA) where: Base-Base interactions energy: -29.672 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.034 local terms energy: -46.028441 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -11.352 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -71.370204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.370204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.370204 (E_RNA) where: Base-Base interactions energy: -31.353 where: short stacking energy: -21.448 Base-Backbone interact. energy: -0.410 local terms energy: -39.607678 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -3.131 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -78.175980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.175980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.175980 (E_RNA) where: Base-Base interactions energy: -31.865 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.134 local terms energy: -46.176374 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -187.700502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.700502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.700502 (E_RNA) where: Base-Base interactions energy: -126.086 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.057 local terms energy: -61.557270 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -178.166899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.166899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.166899 (E_RNA) where: Base-Base interactions energy: -111.110 where: short stacking energy: -62.638 Base-Backbone interact. energy: -0.337 local terms energy: -66.719320 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -171.928106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.928106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.928106 (E_RNA) where: Base-Base interactions energy: -114.381 where: short stacking energy: -48.121 Base-Backbone interact. energy: -0.183 local terms energy: -57.363452 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -148.099345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.099345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.099345 (E_RNA) where: Base-Base interactions energy: -98.159 where: short stacking energy: -44.795 Base-Backbone interact. energy: -0.408 local terms energy: -49.531817 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -10.959 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: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -145.098841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.098841 (E_RNA) where: Base-Base interactions energy: -89.144 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.013 local terms energy: -55.941515 where: bonds (distance) C4'-P energy: -9.388 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -152.391500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.391500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.391500 (E_RNA) where: Base-Base interactions energy: -95.613 where: short stacking energy: -48.895 Base-Backbone interact. energy: -0.081 local terms energy: -56.697311 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -74.103116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.103116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.103116 (E_RNA) where: Base-Base interactions energy: -34.530 where: short stacking energy: -26.738 Base-Backbone interact. energy: -0.527 local terms energy: -39.045657 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -7.071 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -81.807946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.807946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.807946 (E_RNA) where: Base-Base interactions energy: -36.231 where: short stacking energy: -21.931 Base-Backbone interact. energy: -0.101 local terms energy: -45.475432 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -69.205859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.205859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.205859 (E_RNA) where: Base-Base interactions energy: -26.239 where: short stacking energy: -26.239 Base-Backbone interact. energy: -0.210 local terms energy: -42.756724 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -2.789 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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -63.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.520397 (E_RNA) where: Base-Base interactions energy: -19.968 where: short stacking energy: -19.501 Base-Backbone interact. energy: -0.208 local terms energy: -43.343965 where: bonds (distance) C4'-P energy: -4.657 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -184.710607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.710607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.710607 (E_RNA) where: Base-Base interactions energy: -120.542 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.006 local terms energy: -64.162138 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -16.748 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: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -175.779438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.779438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.779438 (E_RNA) where: Base-Base interactions energy: -114.661 where: short stacking energy: -53.993 Base-Backbone interact. energy: -0.114 local terms energy: -61.004653 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -149.289842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.289842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.289842 (E_RNA) where: Base-Base interactions energy: -91.929 where: short stacking energy: -50.498 Base-Backbone interact. energy: -0.160 local terms energy: -57.200682 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -8.755 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: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -147.089386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.089386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.089386 (E_RNA) where: Base-Base interactions energy: -89.863 where: short stacking energy: -44.051 Base-Backbone interact. energy: -0.008 local terms energy: -57.218065 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -158.164658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.164658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.164658 (E_RNA) where: Base-Base interactions energy: -102.320 where: short stacking energy: -49.956 Base-Backbone interact. energy: -0.027 local terms energy: -55.817386 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -2.381 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -132.552355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.552355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.552355 (E_RNA) where: Base-Base interactions energy: -79.710 where: short stacking energy: -35.865 Base-Backbone interact. energy: -0.207 local terms energy: -52.635434 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -80.941999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.941999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.941999 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -16.613 Base-Backbone interact. energy: -0.020 local terms energy: -36.743782 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -2.163 flat angles P-C4'-P energy: -2.048 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -89.019582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.019582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.019582 (E_RNA) where: Base-Base interactions energy: -43.515 where: short stacking energy: -24.492 Base-Backbone interact. energy: -0.060 local terms energy: -45.444304 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -66.477294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.477294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.477294 (E_RNA) where: Base-Base interactions energy: -24.220 where: short stacking energy: -24.220 Base-Backbone interact. energy: -0.080 local terms energy: -42.177895 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -71.954802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.954802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.954802 (E_RNA) where: Base-Base interactions energy: -32.818 where: short stacking energy: -19.712 Base-Backbone interact. energy: -0.430 local terms energy: -38.707242 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -187.827033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.827033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.827033 (E_RNA) where: Base-Base interactions energy: -122.067 where: short stacking energy: -62.776 Base-Backbone interact. energy: 0.670 local terms energy: -66.429421 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -11.389 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -173.352083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.352083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.352083 (E_RNA) where: Base-Base interactions energy: -105.181 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.009 local terms energy: -68.162636 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -155.701695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.701695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.701695 (E_RNA) where: Base-Base interactions energy: -92.731 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.349 local terms energy: -62.622146 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -153.268427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.268427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.268427 (E_RNA) where: Base-Base interactions energy: -87.662 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.060 local terms energy: -65.547022 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -153.408797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.408797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.408797 (E_RNA) where: Base-Base interactions energy: -103.324 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.004 local terms energy: -50.080180 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -133.638235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.638235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.638235 (E_RNA) where: Base-Base interactions energy: -87.577 where: short stacking energy: -32.290 Base-Backbone interact. energy: 0.342 local terms energy: -46.403030 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -8.862 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -8.449 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: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -77.630937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.630937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.630937 (E_RNA) where: Base-Base interactions energy: -27.362 where: short stacking energy: -22.292 Base-Backbone interact. energy: 0.379 local terms energy: -50.648546 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -3.980 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -79.407792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.407792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.407792 (E_RNA) where: Base-Base interactions energy: -32.472 where: short stacking energy: -31.478 Base-Backbone interact. energy: 0.143 local terms energy: -47.079046 where: bonds (distance) C4'-P energy: -8.253 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -74.125926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.125926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.125926 (E_RNA) where: Base-Base interactions energy: -24.607 where: short stacking energy: -24.607 Base-Backbone interact. energy: -0.001 local terms energy: -49.518633 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -71.290942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.290942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.290942 (E_RNA) where: Base-Base interactions energy: -27.967 where: short stacking energy: -27.516 Base-Backbone interact. energy: -0.252 local terms energy: -43.072073 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -6.530 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -188.024722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.024722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.024722 (E_RNA) where: Base-Base interactions energy: -119.810 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.000 local terms energy: -68.214725 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -174.032050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.032050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.032050 (E_RNA) where: Base-Base interactions energy: -107.144 where: short stacking energy: -60.966 Base-Backbone interact. energy: -0.235 local terms energy: -66.652825 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -150.434090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.434090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.434090 (E_RNA) where: Base-Base interactions energy: -93.341 where: short stacking energy: -32.991 Base-Backbone interact. energy: 0.458 local terms energy: -57.550894 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -152.934431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.934431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.934431 (E_RNA) where: Base-Base interactions energy: -92.495 where: short stacking energy: -46.898 Base-Backbone interact. energy: -0.109 local terms energy: -60.330526 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -155.615787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.615787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.615787 (E_RNA) where: Base-Base interactions energy: -109.060 where: short stacking energy: -41.650 Base-Backbone interact. energy: -0.033 local terms energy: -46.521987 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -8.887 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -0.416 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -143.271905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.271905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.271905 (E_RNA) where: Base-Base interactions energy: -88.688 where: short stacking energy: -46.868 Base-Backbone interact. energy: -0.024 local terms energy: -54.559749 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -75.069681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.069681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.069681 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.225 local terms energy: -42.640901 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -5.445 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -90.097572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.097572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.097572 (E_RNA) where: Base-Base interactions energy: -56.473 where: short stacking energy: -25.695 Base-Backbone interact. energy: -0.179 local terms energy: -33.445311 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -8.137 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: 2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -80.871135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.871135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.871135 (E_RNA) where: Base-Base interactions energy: -36.907 where: short stacking energy: -22.248 Base-Backbone interact. energy: -0.270 local terms energy: -43.693645 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: 3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -73.304514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.304514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.304514 (E_RNA) where: Base-Base interactions energy: -23.644 where: short stacking energy: -23.644 Base-Backbone interact. energy: -0.002 local terms energy: -49.658231 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -189.402621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.402621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.402621 (E_RNA) where: Base-Base interactions energy: -123.460 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.000 local terms energy: -65.942202 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -152.184959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.184959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.184959 (E_RNA) where: Base-Base interactions energy: -96.078 where: short stacking energy: -55.443 Base-Backbone interact. energy: -0.100 local terms energy: -56.007198 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -4.806 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -166.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.014871 (E_RNA) where: Base-Base interactions energy: -102.113 where: short stacking energy: -48.825 Base-Backbone interact. energy: -1.118 local terms energy: -62.784512 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -168.375651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.375651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.375651 (E_RNA) where: Base-Base interactions energy: -115.562 where: short stacking energy: -46.301 Base-Backbone interact. energy: -0.005 local terms energy: -52.808046 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -140.274125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.274125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.274125 (E_RNA) where: Base-Base interactions energy: -85.061 where: short stacking energy: -40.706 Base-Backbone interact. energy: -0.010 local terms energy: -55.202735 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -143.639233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.639233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.639233 (E_RNA) where: Base-Base interactions energy: -90.096 where: short stacking energy: -40.278 Base-Backbone interact. energy: -0.044 local terms energy: -53.498792 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -4.463 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -80.009475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.009475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.009475 (E_RNA) where: Base-Base interactions energy: -32.282 where: short stacking energy: -32.282 Base-Backbone interact. energy: -0.070 local terms energy: -47.658053 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -73.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.531770 (E_RNA) where: Base-Base interactions energy: -32.044 where: short stacking energy: -31.742 Base-Backbone interact. energy: -0.049 local terms energy: -41.438436 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -7.493 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -96.786007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.786007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.786007 (E_RNA) where: Base-Base interactions energy: -46.438 where: short stacking energy: -30.508 Base-Backbone interact. energy: -0.107 local terms energy: -50.241156 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -6.706 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: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -68.222703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.222703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.222703 (E_RNA) where: Base-Base interactions energy: -30.306 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.190 local terms energy: -37.726516 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -5.328 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -186.803575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.803575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.803575 (E_RNA) where: Base-Base interactions energy: -119.375 where: short stacking energy: -55.078 Base-Backbone interact. energy: -0.000 local terms energy: -67.428193 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -8.531 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: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -162.938264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.938264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.938264 (E_RNA) where: Base-Base interactions energy: -95.195 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.001 local terms energy: -67.742029 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -162.436017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.436017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.436017 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.023 local terms energy: -52.325464 where: bonds (distance) C4'-P energy: -7.742 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -161.772911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.772911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.772911 (E_RNA) where: Base-Base interactions energy: -107.049 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.062 local terms energy: -54.661575 where: bonds (distance) C4'-P energy: -6.551 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -142.509818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.509818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.509818 (E_RNA) where: Base-Base interactions energy: -87.281 where: short stacking energy: -44.252 Base-Backbone interact. energy: -0.074 local terms energy: -55.155242 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -10.110 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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -149.037591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.037591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.037591 (E_RNA) where: Base-Base interactions energy: -90.901 where: short stacking energy: -39.678 Base-Backbone interact. energy: 0.088 local terms energy: -58.224519 where: bonds (distance) C4'-P energy: -6.807 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -86.065712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.065712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.065712 (E_RNA) where: Base-Base interactions energy: -34.303 where: short stacking energy: -22.498 Base-Backbone interact. energy: -0.098 local terms energy: -51.665318 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -85.569233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.569233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.569233 (E_RNA) where: Base-Base interactions energy: -32.485 where: short stacking energy: -32.485 Base-Backbone interact. energy: -0.100 local terms energy: -52.983685 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -77.019276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.019276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.019276 (E_RNA) where: Base-Base interactions energy: -34.296 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.108 local terms energy: -42.615296 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -6.890 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -75.721517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.721517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.721517 (E_RNA) where: Base-Base interactions energy: -39.274 where: short stacking energy: -18.658 Base-Backbone interact. energy: -0.152 local terms energy: -36.295816 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -2.153 tors. eta vs tors. theta energy: 0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -180.416650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.416650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.416650 (E_RNA) where: Base-Base interactions energy: -117.364 where: short stacking energy: -58.465 Base-Backbone interact. energy: -0.104 local terms energy: -62.948686 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -19.125 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: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -166.251220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.251220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.251220 (E_RNA) where: Base-Base interactions energy: -99.548 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.014 local terms energy: -66.689476 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -15.788 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -182.548202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.548202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.548202 (E_RNA) where: Base-Base interactions energy: -120.377 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.001 local terms energy: -62.169609 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -4.041 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -149.764686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.764686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.764686 (E_RNA) where: Base-Base interactions energy: -91.136 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.327 local terms energy: -58.301271 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -155.919529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.919529 (E_RNA) where: Base-Base interactions energy: -97.252 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.110 local terms energy: -58.557099 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -150.514338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.514338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.514338 (E_RNA) where: Base-Base interactions energy: -94.787 where: short stacking energy: -47.436 Base-Backbone interact. energy: -0.052 local terms energy: -55.675115 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -12.342 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -106.412785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.412785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.412785 (E_RNA) where: Base-Base interactions energy: -59.688 where: short stacking energy: -33.952 Base-Backbone interact. energy: -0.013 local terms energy: -46.712279 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -6.222 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -4.962 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -71.139113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.139113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.139113 (E_RNA) where: Base-Base interactions energy: -32.914 where: short stacking energy: -19.208 Base-Backbone interact. energy: -0.222 local terms energy: -38.003024 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -9.240 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: 2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -68.430613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.430613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.430613 (E_RNA) where: Base-Base interactions energy: -25.079 where: short stacking energy: -25.079 Base-Backbone interact. energy: -0.275 local terms energy: -43.076824 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -75.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.778753 (E_RNA) where: Base-Base interactions energy: -34.171 where: short stacking energy: -16.093 Base-Backbone interact. energy: -0.039 local terms energy: -41.568115 where: bonds (distance) C4'-P energy: -9.247 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -3.850 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: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -180.969840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.969840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.969840 (E_RNA) where: Base-Base interactions energy: -116.435 where: short stacking energy: -60.716 Base-Backbone interact. energy: -0.001 local terms energy: -64.534043 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -162.293552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.293552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.293552 (E_RNA) where: Base-Base interactions energy: -97.237 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.874 local terms energy: -64.182386 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -7.572 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -153.115096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.115096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.115096 (E_RNA) where: Base-Base interactions energy: -94.559 where: short stacking energy: -48.733 Base-Backbone interact. energy: 1.113 local terms energy: -59.668951 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -170.156351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.156351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.156351 (E_RNA) where: Base-Base interactions energy: -98.380 where: short stacking energy: -58.524 Base-Backbone interact. energy: -0.000 local terms energy: -71.776343 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -148.662892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.662892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.662892 (E_RNA) where: Base-Base interactions energy: -96.140 where: short stacking energy: -40.334 Base-Backbone interact. energy: -0.175 local terms energy: -52.347475 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -137.975906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.975906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.975906 (E_RNA) where: Base-Base interactions energy: -79.373 where: short stacking energy: -36.418 Base-Backbone interact. energy: -0.260 local terms energy: -58.343085 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -83.153249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.153249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.153249 (E_RNA) where: Base-Base interactions energy: -34.807 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.067 local terms energy: -48.279598 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -9.795 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -114.877550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.877550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.877550 (E_RNA) where: Base-Base interactions energy: -66.105 where: short stacking energy: -35.764 Base-Backbone interact. energy: -0.015 local terms energy: -48.757012 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -78.511897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.511897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.511897 (E_RNA) where: Base-Base interactions energy: -32.017 where: short stacking energy: -29.800 Base-Backbone interact. energy: 0.141 local terms energy: -46.635557 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -79.945228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.945228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.945228 (E_RNA) where: Base-Base interactions energy: -36.551 where: short stacking energy: -35.617 Base-Backbone interact. energy: -0.047 local terms energy: -43.347506 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -184.541992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.541992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.541992 (E_RNA) where: Base-Base interactions energy: -128.779 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.471 local terms energy: -55.291774 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -10.160 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -8.915 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -158.669639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.669639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.669639 (E_RNA) where: Base-Base interactions energy: -95.741 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.135 local terms energy: -62.793912 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -154.921498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.921498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.921498 (E_RNA) where: Base-Base interactions energy: -93.663 where: short stacking energy: -52.950 Base-Backbone interact. energy: -0.099 local terms energy: -61.160197 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -159.538755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.538755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.538755 (E_RNA) where: Base-Base interactions energy: -100.148 where: short stacking energy: -41.212 Base-Backbone interact. energy: -0.065 local terms energy: -59.325735 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -8.289 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -142.054975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.054975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.054975 (E_RNA) where: Base-Base interactions energy: -87.738 where: short stacking energy: -34.440 Base-Backbone interact. energy: -0.213 local terms energy: -54.103923 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -163.006194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.006194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.006194 (E_RNA) where: Base-Base interactions energy: -97.188 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.000 local terms energy: -65.817646 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -76.437132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.437132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.437132 (E_RNA) where: Base-Base interactions energy: -23.185 where: short stacking energy: -23.037 Base-Backbone interact. energy: -0.233 local terms energy: -53.019131 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -79.080746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.080746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.080746 (E_RNA) where: Base-Base interactions energy: -34.173 where: short stacking energy: -14.160 Base-Backbone interact. energy: 0.266 local terms energy: -45.174182 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -72.214130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.214130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.214130 (E_RNA) where: Base-Base interactions energy: -27.157 where: short stacking energy: -24.108 Base-Backbone interact. energy: 0.422 local terms energy: -45.478259 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -70.648061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.648061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.648061 (E_RNA) where: Base-Base interactions energy: -26.142 where: short stacking energy: -26.537 Base-Backbone interact. energy: -0.106 local terms energy: -44.399927 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -1.562 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -179.581124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.581124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.581124 (E_RNA) where: Base-Base interactions energy: -124.023 where: short stacking energy: -43.957 Base-Backbone interact. energy: -0.284 local terms energy: -55.273939 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -156.432971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.432971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.432971 (E_RNA) where: Base-Base interactions energy: -91.167 where: short stacking energy: -47.838 Base-Backbone interact. energy: -0.095 local terms energy: -65.170865 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -152.039016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.039016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.039016 (E_RNA) where: Base-Base interactions energy: -96.080 where: short stacking energy: -50.029 Base-Backbone interact. energy: -0.000 local terms energy: -55.958137 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -167.895204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.895204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.895204 (E_RNA) where: Base-Base interactions energy: -111.901 where: short stacking energy: -52.588 Base-Backbone interact. energy: -0.084 local terms energy: -55.911090 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -152.146528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.146528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.146528 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -39.103 Base-Backbone interact. energy: -0.049 local terms energy: -56.754953 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -138.679443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.679443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.679443 (E_RNA) where: Base-Base interactions energy: -85.009 where: short stacking energy: -44.192 Base-Backbone interact. energy: 0.560 local terms energy: -54.230717 where: bonds (distance) C4'-P energy: -5.312 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -84.507554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.507554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.507554 (E_RNA) where: Base-Base interactions energy: -37.787 where: short stacking energy: -23.323 Base-Backbone interact. energy: -0.022 local terms energy: -46.698019 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -69.744948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.744948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.744948 (E_RNA) where: Base-Base interactions energy: -25.021 where: short stacking energy: -20.711 Base-Backbone interact. energy: -0.154 local terms energy: -44.569954 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -1.762 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -74.071542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.071542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.071542 (E_RNA) where: Base-Base interactions energy: -22.368 where: short stacking energy: -21.632 Base-Backbone interact. energy: -0.087 local terms energy: -51.616548 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -60.760560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.760560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.760560 (E_RNA) where: Base-Base interactions energy: -22.103 where: short stacking energy: -9.884 Base-Backbone interact. energy: -0.039 local terms energy: -38.618543 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -189.379266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.379266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.379266 (E_RNA) where: Base-Base interactions energy: -125.944 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.649 local terms energy: -62.785750 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -164.774507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.774507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.774507 (E_RNA) where: Base-Base interactions energy: -99.294 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.090 local terms energy: -65.390881 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -162.911742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.911742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.911742 (E_RNA) where: Base-Base interactions energy: -100.195 where: short stacking energy: -44.152 Base-Backbone interact. energy: -0.004 local terms energy: -62.712494 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -16.495 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -153.630739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.630739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.630739 (E_RNA) where: Base-Base interactions energy: -93.365 where: short stacking energy: -47.778 Base-Backbone interact. energy: -0.000 local terms energy: -60.265482 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -10.548 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -10.086 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: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -148.945874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.945874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.945874 (E_RNA) where: Base-Base interactions energy: -96.876 where: short stacking energy: -38.868 Base-Backbone interact. energy: -0.394 local terms energy: -51.676059 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -151.408940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.408940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.408940 (E_RNA) where: Base-Base interactions energy: -87.655 where: short stacking energy: -34.942 Base-Backbone interact. energy: -0.117 local terms energy: -63.636822 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -80.249034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.249034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.249034 (E_RNA) where: Base-Base interactions energy: -31.968 where: short stacking energy: -22.974 Base-Backbone interact. energy: -0.438 local terms energy: -47.842301 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -84.145932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.145932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.145932 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -22.127 Base-Backbone interact. energy: 0.058 local terms energy: -45.224672 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -3.090 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -62.418296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.418296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.418296 (E_RNA) where: Base-Base interactions energy: -23.718 where: short stacking energy: -21.728 Base-Backbone interact. energy: -0.266 local terms energy: -38.433630 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -65.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.208304 (E_RNA) where: Base-Base interactions energy: -20.280 where: short stacking energy: -17.067 Base-Backbone interact. energy: -1.020 local terms energy: -43.908178 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -186.494471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.494471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.494471 (E_RNA) where: Base-Base interactions energy: -125.964 where: short stacking energy: -43.721 Base-Backbone interact. energy: 0.627 local terms energy: -61.157465 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -10.006 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -162.839276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.839276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.839276 (E_RNA) where: Base-Base interactions energy: -98.975 where: short stacking energy: -50.035 Base-Backbone interact. energy: -0.049 local terms energy: -63.814609 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -165.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.743165 (E_RNA) where: Base-Base interactions energy: -99.127 where: short stacking energy: -54.178 Base-Backbone interact. energy: 0.519 local terms energy: -67.135314 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -155.137740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.137740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.137740 (E_RNA) where: Base-Base interactions energy: -98.251 where: short stacking energy: -45.534 Base-Backbone interact. energy: -0.063 local terms energy: -56.823365 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -142.968815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.968815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.968815 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.715 local terms energy: -50.343832 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -8.726 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -139.159731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.159731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.159731 (E_RNA) where: Base-Base interactions energy: -85.396 where: short stacking energy: -40.436 Base-Backbone interact. energy: -0.317 local terms energy: -53.447363 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -100.881071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.881071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.881071 (E_RNA) where: Base-Base interactions energy: -56.635 where: short stacking energy: -31.499 Base-Backbone interact. energy: -0.123 local terms energy: -44.123021 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -87.534429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.534429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.534429 (E_RNA) where: Base-Base interactions energy: -44.626 where: short stacking energy: -21.350 Base-Backbone interact. energy: -0.844 local terms energy: -42.063920 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -5.453 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -72.368922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.368922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.368922 (E_RNA) where: Base-Base interactions energy: -31.819 where: short stacking energy: -31.819 Base-Backbone interact. energy: -0.168 local terms energy: -40.381149 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -4.265 flat angles P-C4'-P energy: -7.548 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -65.760034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.760034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.760034 (E_RNA) where: Base-Base interactions energy: -25.438 where: short stacking energy: -20.934 Base-Backbone interact. energy: -0.111 local terms energy: -40.211054 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: 0.665 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: 469 Temperature: 0.900000 Total energy: -197.269479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.269479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.269479 (E_RNA) where: Base-Base interactions energy: -126.134 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.838 local terms energy: -70.297875 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -170.094443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.094443 (E_RNA) where: Base-Base interactions energy: -107.394 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.753 local terms energy: -61.947240 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -8.575 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -147.264055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.264055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.264055 (E_RNA) where: Base-Base interactions energy: -90.433 where: short stacking energy: -49.159 Base-Backbone interact. energy: -0.094 local terms energy: -56.737809 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -11.136 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -144.552012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.552012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.552012 (E_RNA) where: Base-Base interactions energy: -81.066 where: short stacking energy: -45.057 Base-Backbone interact. energy: 0.210 local terms energy: -63.695861 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -167.309607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.309607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.309607 (E_RNA) where: Base-Base interactions energy: -111.075 where: short stacking energy: -52.093 Base-Backbone interact. energy: -0.253 local terms energy: -55.982048 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -138.588812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.588812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.588812 (E_RNA) where: Base-Base interactions energy: -85.370 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.141 local terms energy: -53.078102 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -6.222 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -84.573687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.573687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.573687 (E_RNA) where: Base-Base interactions energy: -44.313 where: short stacking energy: -27.858 Base-Backbone interact. energy: 0.518 local terms energy: -40.779403 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -9.486 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -82.560443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.560443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.560443 (E_RNA) where: Base-Base interactions energy: -32.552 where: short stacking energy: -28.529 Base-Backbone interact. energy: -0.310 local terms energy: -49.698369 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -5.183 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -73.009402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.009402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.009402 (E_RNA) where: Base-Base interactions energy: -25.990 where: short stacking energy: -24.838 Base-Backbone interact. energy: -0.148 local terms energy: -46.871851 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -68.304605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.304605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.304605 (E_RNA) where: Base-Base interactions energy: -20.300 where: short stacking energy: -20.300 Base-Backbone interact. energy: -0.343 local terms energy: -47.661248 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -196.476396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.476396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.476396 (E_RNA) where: Base-Base interactions energy: -129.133 where: short stacking energy: -45.928 Base-Backbone interact. energy: -0.810 local terms energy: -66.533041 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -12.863 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -163.462948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.462948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.462948 (E_RNA) where: Base-Base interactions energy: -102.997 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.150 local terms energy: -60.316186 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -145.849031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.849031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.849031 (E_RNA) where: Base-Base interactions energy: -89.503 where: short stacking energy: -49.674 Base-Backbone interact. energy: -0.186 local terms energy: -56.159640 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -10.054 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -12.877 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -139.556482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.556482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.556482 (E_RNA) where: Base-Base interactions energy: -81.739 where: short stacking energy: -37.713 Base-Backbone interact. energy: 0.705 local terms energy: -58.523080 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.445 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -164.685284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.685284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.685284 (E_RNA) where: Base-Base interactions energy: -99.035 where: short stacking energy: -58.690 Base-Backbone interact. energy: -0.006 local terms energy: -65.644299 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -157.469919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.469919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.469919 (E_RNA) where: Base-Base interactions energy: -100.652 where: short stacking energy: -56.301 Base-Backbone interact. energy: -0.002 local terms energy: -56.816795 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -75.779896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.779896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.779896 (E_RNA) where: Base-Base interactions energy: -30.093 where: short stacking energy: -30.093 Base-Backbone interact. energy: -0.004 local terms energy: -45.683191 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -5.142 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: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -75.515731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.515731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.515731 (E_RNA) where: Base-Base interactions energy: -27.171 where: short stacking energy: -23.800 Base-Backbone interact. energy: -0.019 local terms energy: -48.326188 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -68.972801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.972801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.972801 (E_RNA) where: Base-Base interactions energy: -21.654 where: short stacking energy: -20.274 Base-Backbone interact. energy: -0.073 local terms energy: -47.245397 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -6.936 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -64.067983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.067983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.067983 (E_RNA) where: Base-Base interactions energy: -34.534 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.278 local terms energy: -29.256002 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -7.818 flat angles C4'-P-C4' energy: -5.857 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -189.478607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.478607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.478607 (E_RNA) where: Base-Base interactions energy: -126.226 where: short stacking energy: -41.550 Base-Backbone interact. energy: -0.428 local terms energy: -62.824812 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -165.679653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.679653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.679653 (E_RNA) where: Base-Base interactions energy: -104.218 where: short stacking energy: -53.624 Base-Backbone interact. energy: -0.071 local terms energy: -61.389920 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -158.376796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.376796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.376796 (E_RNA) where: Base-Base interactions energy: -98.371 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.004 local terms energy: -60.001696 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -13.070 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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -150.603616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.603616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.603616 (E_RNA) where: Base-Base interactions energy: -97.681 where: short stacking energy: -36.360 Base-Backbone interact. energy: -0.020 local terms energy: -52.902568 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -5.140 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: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -144.408725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.408725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.408725 (E_RNA) where: Base-Base interactions energy: -86.095 where: short stacking energy: -42.908 Base-Backbone interact. energy: -0.242 local terms energy: -58.071592 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -142.994336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.994336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.994336 (E_RNA) where: Base-Base interactions energy: -101.619 where: short stacking energy: -41.099 Base-Backbone interact. energy: -0.062 local terms energy: -41.313609 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -83.097180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.097180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.097180 (E_RNA) where: Base-Base interactions energy: -32.038 where: short stacking energy: -32.038 Base-Backbone interact. energy: -0.018 local terms energy: -51.040943 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -9.085 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -78.867525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.867525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.867525 (E_RNA) where: Base-Base interactions energy: -36.998 where: short stacking energy: -27.024 Base-Backbone interact. energy: -0.135 local terms energy: -41.734457 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -4.936 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -73.919306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.919306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.919306 (E_RNA) where: Base-Base interactions energy: -31.655 where: short stacking energy: -18.014 Base-Backbone interact. energy: 0.401 local terms energy: -42.665518 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -61.862666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.862666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.862666 (E_RNA) where: Base-Base interactions energy: -16.545 where: short stacking energy: -16.545 Base-Backbone interact. energy: -0.141 local terms energy: -45.177406 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -9.265 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -4.306 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -195.176731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.176731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.176731 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -45.542 Base-Backbone interact. energy: -0.470 local terms energy: -62.294193 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -163.633292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.633292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.633292 (E_RNA) where: Base-Base interactions energy: -102.346 where: short stacking energy: -50.769 Base-Backbone interact. energy: -0.082 local terms energy: -61.206096 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -169.750562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.750562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.750562 (E_RNA) where: Base-Base interactions energy: -103.447 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.611 local terms energy: -65.692488 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -144.440886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.440886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.440886 (E_RNA) where: Base-Base interactions energy: -84.045 where: short stacking energy: -42.901 Base-Backbone interact. energy: -0.149 local terms energy: -60.246883 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -147.293514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.293514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.293514 (E_RNA) where: Base-Base interactions energy: -91.108 where: short stacking energy: -43.741 Base-Backbone interact. energy: -0.089 local terms energy: -56.097269 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -157.091216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.091216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.091216 (E_RNA) where: Base-Base interactions energy: -98.476 where: short stacking energy: -58.495 Base-Backbone interact. energy: -0.002 local terms energy: -58.613789 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -86.492701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.492701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.492701 (E_RNA) where: Base-Base interactions energy: -37.637 where: short stacking energy: -32.444 Base-Backbone interact. energy: -0.142 local terms energy: -48.713282 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -10.548 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -4.863 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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -75.954605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.954605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.954605 (E_RNA) where: Base-Base interactions energy: -35.926 where: short stacking energy: -16.997 Base-Backbone interact. energy: -0.188 local terms energy: -39.839909 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -2.434 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: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -73.314818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.314818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.314818 (E_RNA) where: Base-Base interactions energy: -29.864 where: short stacking energy: -24.836 Base-Backbone interact. energy: 2.668 local terms energy: -46.118620 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -7.622 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: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -69.075746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.075746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.075746 (E_RNA) where: Base-Base interactions energy: -25.666 where: short stacking energy: -25.666 Base-Backbone interact. energy: -0.258 local terms energy: -43.151788 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -9.132 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/TTR_siRNA_Guide-5aa4e99b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE